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  • 201
    Electronic Resource
    Electronic Resource
    The mass spectrometry of some t-butyl peresters (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 504-510 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Mass spectrometry is suggested as a method for the general characterization of mono- and di-t-butyl peresters. In many instances it is possible to measure the molecular ion, especially in the mono-t-butyl peresters. The fragmentation patterns of various t-butyl peresters are presented.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210110509
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  • 202
    Electronic Resource
    Electronic Resource
    The electron impact-induced fragmentation of perchlorylbenzene (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 569-573 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The modes of fragmentation of perchlorylbenzene (C6H5ClO3) and its perdeutero derivative under electron impact are reported and discussed. The occurrence of the [C6H5O]- and [C6H5O]+ ions is accounted for in terms of a novel phenyl migration from chlorine to oxygen.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210110603
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  • 203
    Electronic Resource
    Electronic Resource
    Interpretation Automatique du Spectre de Masse de Complexes Metalliques π Incluant des Derives du Silacyclopentadiene (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 1194-1197 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The programme described previously for the interpretation of mass spectra of heterocyclic derivatives including one group IV element has been extended to -n metallic complexes. Their structure may be determined in few seconds by this method.
    Notes: Le programme précédemment mis au point pour élucider la structure de composés cycliques saturés et insaturés incluant un atome de groupe IV a été complété pour qu'il sooit applicable aux complexes métalliques π. Leur structure est ainsi déterminée à l'aide du spectre de masse et du programme adéquat en quelques secondes.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210111110
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  • 204
    Electronic Resource
    Electronic Resource
    Mass spectra of perfluoroalkyl and perfluoroalkylether nitriles and acyl halides (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 1217-1219 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electron impact fragmentation patterns were obtained for perfluoroalkylether nitriles, C,F,O[CF(CF3)CFIO]ICF(CF3)CN (x = 1 and 2), perfluoroalkylether acyl halides, CSF,OCF(CF,)-CF2OCF(CF3)COX (X = F and Cl), n-perfluorooctanonitrile and n-perfiuorooctanoyl chloride. The perfluoroalkyl and perfluoroalkylether nitriles afforded ions characteristic of the nitrile function. The major fragment from the acyl chlorides was the [COClJ]+ ion; the presence of chlorine was evidenced also by rearrangement ions of the general form [RfCl] t. The perfluoroalkylether compounds appeared to undergo a typical fragmentation governed by the cleavage of the carbon-oxygen bond.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210111114
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  • 205
    Electronic Resource
    Electronic Resource
    The computer processing and interpretation of mass spectral information. I - The reduction of raw mass spectra to monoisotopic form (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 1232-1238 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An algorithm of the AELITA program (Atomic-Element Identification) is described which enables both low and high resulution mass spectra to be processed to give the elemental composition and ion abundances of the mass spectra in monoisotopic form. The program has no limitations in respect of the elemental composition and spectrum complexity. The criterion for the choice of the most probable solution is based either on the accuracy of measurement of the peak abundances and/or the masses. The program is written in ALGOL, run on a BESM-6 computer, and occupies about 19K core memory.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210111204
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  • 206
    Electronic Resource
    Electronic Resource
    Über quantitative Beziehungen Zwischen Fragmenten und Ihren Relativen Intensitäten im Massenspektrometer. IIIFür Mitteilung, II siehe Lit. 1. - Messung der Intensitätsverhältnisse aus der α-SWpaltung von Tertiären Alkjoholen und Äthern bei Niedriger Elektronenenergie (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 1254-1261 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The ion intensity ratios from competing α-fissions of 30 tertiary aliphatic alcohols and 24 ethers of tertiary alcohols have been measured at 13 eV. The intensity ratios of ions [M — alkyl1]+ and [M — alkyl2]+ agree well with the reciprocal mass ratios of the respective ions in the case when the alkyl groups are not methyl (ion mass effect). The intensity ratios of [M — alkyl]+ and [M — methyl]+ are always too high, but intensity ratios of [M — alkyl1]+ and [M — alkyl2]+ may be derived indirectly from them, which also agree well with those values expected from the ion mass effect. By the indirect method it is shown, that for the 2,2-dialkyl-1,3-dioxolanes (ethylene ketals) the ion mass effect plays a dominant role too.
    Notes: Von 30 tertiären aliphatischen Alkoholen und 24 Äthern teriärer Alkohole wurden die Ionenintensitätsverhältnisse aus konkurrierenden α-Spaltungen bei 13 eV gemesen. Die Intensitätsverhältnissen der Ionen [M — Alky1]+ und [M — Alkyl2]+ bei Alkyl stimmen mit den reziproken Massenverhältnissen der zugrundeliegenden Ionen gut überein (Ionenmasseneffekt). Die Intensitätsverhältnisse von [M — Alkyl]+ und [M — Methyl]+ sind immer zu hoch, doch lassen sich aus ihnen indirekt Intensitätsverhältnissen von [M — Akyl2]+ bestimmen, die ebenfalls gut mit den Werten anch dem Ionenmasseneffekt übereinstimmen. Durch die indirekte Bestimmungsmethode wird gezeigt, daß auch bei den 2,2-Dialkyl-1,3 dioxolanen (Äthylenketale) der ionenmasseneffekt eine dominierende Rolle spielt.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210111207
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  • 207
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    Electronic Resource
    Zur Lokalisierung Funktioneller Gruppen mit Hilfe der Massenspektrometrie. XVXIV Mitteilung siehe Lit. 1. - Massenspektren von androstanen mit Hydroxygruppen in den Positionen 3, 16 und 17 (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 1297-1307 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Compared with other isomeric androstane triols the mass spectra of those androstane triols with hydroxy groups in positions 3, 16 and 17 are characterized by intense molecular ions. Important fragment ions show the loss of C-15, C-16 and C-17 in the form of a fragment comprising 75 mass units. This ion shows facile loss of the hydroxy group in position 3 in the form of a water molecule producing a [M — 93]+ ion. Further key ions are at m/e 60, 84 and 110. With the aid of three deuterated androstane trioles and high resolution it was shown that these ions contain parts of the D-ring system.
    Notes: Die Massenspektren von Androstantriolen mit Hydroxygruppen in den Positionen 3, 16 uund 17 sind im Vergleich zu isomeren Triolen durch hohe Molekülionen gekennzeichnet. Schlüsselionen zeigen den Verlust der C-Atome 15, 16 und 17 des D-Ringes als 75 Masseneinheiten schweres Teilchen an. Das verbleibende Spaltstück veliert leicht die 3-städige Hydroxygruppe als wasser unter Bildung eines [M — 93] Ions. Weitere Schlüsselbruchstücke zeigen die Massen 60, 84 und 110. Mit Hilfe dreier deuterierter Androstantriole und der Massenfeinbestimmung läßt sich zeigen, daß diese Ionen Teile des D-Ringes enthalten.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210111212
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  • 208
    Electronic Resource
    Electronic Resource
    13C n.m.r. spectra of 2-substituted pyrimidines (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 357-360 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C n.m.r. chemical shifts and carbon-proton coupling constants of 2-substituted pyrimidines are reported. The carbon chemical shifts are correlated with π-electron densities. Substituents which cause deshielding at the directly bound carbon (e.g. NH2, OCH3 and F) exert a more powerful effect in the benzene series than in the pyridine or pyrimidine series. The carbon-proton coupling constants do not correlate with the electronegativity of the substituents. Carbon-proton coupling constants and proton-proton coupling constants over the same number of bonds do not obey the Karabatsos relationship. The changes in the carbon-proton coupling constants in 2(1H)-pyrimidinone and 2(1H)-pyrimidinethione which accompany anion and cation formation are reported.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080707
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  • 209
    Electronic Resource
    Electronic Resource
    Proton magnetic resonance spectra of some 6- and 7-substituted 2-amino-4-hydroxypteridines (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 361-362 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The conformations in solution of 6-phenyltetrahydropterin, 6,7-diphenyltetrahydropterin and 6-7, dimethyltetrahydropterin have been determined from their proton magnetic resonance spectra. The 6-phenyltetrahydropterin has the reduced pyrazine ring in a half chair conformation with the phenyl ring in the equatorial position. Both the 6,7-diphenyl- and 6,7-dimethyltetrahydropterins are of the cis configuration and have one substituent in an axial position. The enzymatic activity of these cofactors may be related to these conformations.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080708
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  • 210
    Electronic Resource
    Electronic Resource
    13C-NMR-spektroskopische und stereochemische Untersuchungen: XIZur Reorientierung des Moleküls war das Programm ATCOOR von Nutzen, für dessen Überlassung wir H. Professor J. E. Nordlander, Case Western Reserve University, Cleveland/Ohio, U.S.A. danken. - Konformationen von Bicyclo[3.3.1]nonanen und ihre Unterscheidbarkeit durch lanthanideninduzierte Verschiebungen (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 363-367 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The 13C chemical shifts of bicyclo[3.3.1]nonane and of the corresponding 9-hydroxy- and 9-oxo- derivatives are compared with chemical shifts calculated on the basis of stereospecific shift increments. These results as well as the 1H n.m.r. spectrum of the ketone indicate a predominant chair-chair conformation CC. A low temperature 13C n.m.r. study as well as an analysis of the temperature dependence of 13C chemical shifts in bicyclo[3.3.1]nonane furnish a limit for the free energy difference between CC and BC conformations of ΔG ≧ 5,85 kJ mol-1. The distinction between CC, BC and BB provides a test for the applicability of lanthanide-induced 1H and 13C shifts for the assignment of flexible geometries. The typical occurrence of several and/or flat minima in the LIS geometry analysis allows only the exclusion of boat-boat conformations.
    Notes: Ein Vergleich von gemessenen und aus stereospezifischen Inkrementen berechneten 13C-Verschiebungen zeigt für Bicyclo[3.3.1]nonan und die entsprechende 9-Hydroxy- und 9-Oxo-Verbindung eine dominierende Sessel-Sessel-Konformation CC an; einen ähnlichen Schluß ergibt das 1H-NMR-Spektrum des Ketons. 13C-NMR-Tieftemperaturmessungen sowie die Analyse der Temperaturabhängigkeit von 13C-Verschiebungen in Bicyclo-[3.3.1]nonan erlauben die Festlegung eines unteren Grenzwertes für den Energieunterschied zwischen der CC- und einer Boot-Sessel-Konformation BC von ΔG ≧ 5,85 kJ mol.-1 Die Möglichkeit zur Differenzierung flexibler Geometrien wie CC, BC und BB durch lanthanideninduzierte 1H- und 13C-Verschiebungen wird unter Einschluß einer Fehlerbetrachtung untersucht. Das Auftreten mehrerer bzw. flacher Minima bei der computergestützten Geometrieanalyse der Pseudokontaktverschiebungen erlaubte nur den Ausschluß von BB-Konformationen.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080709
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  • 211
    Electronic Resource
    Electronic Resource
    The dilution behaviour of chlorophyll derivatives possessing α-hydroxyethyl groups (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 380-381 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The dilution behaviour of 2(R, S)-α-hydroxyethyl-2-desvinylpyromethylphaeophorbide a (1), observed by 1H n.m.r. spectroscopy, leads to the conclusion that the doubling of many of the lines in the spectra of 1 at high concentrations in CDCl3 arises from intermolecular diastereoisomerism caused by aggregate formation.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080712
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  • 212
    Electronic Resource
    Electronic Resource
    Variable temperature n.m.r. behaviour of 1,5-benzodiazepinones and 1,5-benzodiazepinthiones (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 387-388 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The n.m.r. variable temperature behaviour of the 7-membered ring in 1,3-dihydro-2H-1,5-benzodiazepin-2-one derivatives and in the corresponding 2-thiones has been investigated. The results indicate that the ring inversion barrier is higher in the thiones and dependent on substituents bonded at N-1. The activation parameters are obtained and discussed.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080715
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  • 213
    Electronic Resource
    Electronic Resource
    Annual reports on NMR spectroscopy, volume 6A, edited by E. F. Mooney. Academic Press, London, 1975, £15·00, $40.00 (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. A7 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080718
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  • 214
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    Electronic Resource
    NMR basic principles and progress, edited by P. Diehl, E. Fluck and R. Kosfeld. Volume 10: Van der Waals' Forces and Shielding Effects, by F. H. A. Rummens, Springer-Verlag, Berlin, 1975. pp. 118. $23.80 DM58.00 (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. A7 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080717
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  • 215
    Electronic Resource
    Electronic Resource
    Masthead (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976) 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080801
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  • 216
    Electronic Resource
    Electronic Resource
    Pattern recognition of geminal proton nonequivalence and second-order coupling in 13C single-frequency off-resonance decoupled spectra. Assignment criteria and structure elucidation (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 389-398 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C n.m.r. single-frequency off-resonance decoupled (sford) C—H multiplet resonance which deviate from normally assumed, isolated AnX spin descriptions have been characterized. Methylene carbons whose appended protons are nonequivalent generate doublets of doublets in sford spectra provided the proton chemical shift difference exceeds c. 3 × (Jgem). The isolated moiety-CHH′-closely approximates an AMX spin system. The strong chemical shift nonequivalence of geminal aminomethylene protons induced by the nitrogen lone pair in some N-substituted piperidine derivatives is accompanied by preferential modification of the one-bond C—H coupling constants of the α-amino protons. In N-methyl-4-t-butylpiperidine the natural coupling constants were shown to differ by 6-12 Hz. The 13C sford resonances of protonated carbons display varying degrees of second-order coupling depending on the coupling strength of a carbon's appended protons with a strongly coupled spin set, the number of nuclei in the spin set, and the magnitude of the carbon's residual one-bond splitting. Qualitative criteria that allow the classification of degrees of second-order coupling have been established and utilized in signal assignment and structure analysis.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080802
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  • 217
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    Proton n.m.r. spin-tickling studies of 13C-labeled compounds. The correlation of J(C,H) and J(H,H) (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 419-425 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A tabulation has been compiled for twenty 13C—H coupling constants of various carboxylic acids and includes 2J(C,H), 3J(C,H) and 4J(C,H) values of olefins (both cis and trans); 3J(C,H), 4J(C,H) and 5J(C,H) values of aromatics; 3J(C,H) and 4J(C,H) values of acetylenes; and 2J(C,H) and 3J(C,H) values of rigid aliphatics. This tabulation has been completed in the present study by the spin-tickling proton n.m.r. study of 13C-carboxyl-endo-1,2,3,4,7,7-hexachloronorbornene-5-carboxylic acid, which has established that the 2J(C,H) value is negative and the 3J(C,H) values (both cis and trans) are positive in this system. A plot of these twenty J(C,H) values vs the corresponding J(H,H) values of geometrically equivalent model systems (where there is a proton in place of a carboxyl group) gives a correlation coefficient of 0·975 (with a slope of 0·62), indicating that carbon-proton and proton-proton couplings operate by similar mechanisms throughout this broad series of structural types.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080806
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  • 218
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    Conformational investigations on cyclic dipeptides containing a proline residue by means of 13C n.m.r. spectroscopy (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 432-435 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The amounts of boat (A) and planar (B) forms for the equilibrium state in D2O and CD3OD/d6-DMSO (1:1) were calculated for seven proline-containing cyclic dipeptides from their 13C n.m.r. spectra. For c-Pro-Val the thermodynamic functions for the conversion between the boat and planar forms have been obtained from measurements of equilibrium constants at different temperatures.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080808
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  • 219
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    Carbon-13 n.m.r. and CNDO/S study of 1,3-indandione and heterocyclic analogues (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 457-460 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C n.m.r. spectra are reported for 1,3-indandione, phthalic anhydride, thiophthalic anhydride, and phthalimide in chloroform-d solution. The 13C chemical shifts have also been calculated by means of Pople's perturbation theory using CNDO/S wave functions; the agreement between theoretical and experimental values is improved when an empirical charge-dependent term is added to the calculated diamagnetic and paramagneitc contributions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080906
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  • 220
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    Masthead (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976) 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080901
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  • 221
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    Investigation of substituent effects of chalcones by 13C n.m.r. spectroscopy (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 439-443 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C chemical shifts for 23 para- and meta-substituted chalcones of the types 1 and 2 have been determined. The aromatic shieldings are compared with previous results for other aromatic derivatives. Correlations of the 13C chemical shifts of vinyl carbons and carbonyl carbons as well as ring carbons with Hammett σ parameters, π electron densities and the reactivity parameters of Swain and Lupton provide a consistent picture of electronic effects transmitted through the carbon framework of the compounds studied.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080902
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  • 222
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    Effets stériques des groupes alkyle sur le déplacement chimique des hydrogènes d'un méthyle: Correlation avec les termes Es de Taft (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 453-456 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The effect of alkyl groups (Me, Et, i-Pr, t-Bu) on the ortho methyl proton chemical shifts is shown to be linearly correlated with the Taft (Es) scale in model compounds 1. Experimental results can be expressed by Δδ = δR - δMe = λ′Es in which λ′ is solvent and model dependent. The calculations of the chemical shifts according to ApSimon and Buckingham are used to show the predominant influence of steric effects on the observed substituent effect.
    Notes: L'effet des groupements alkyle de la série Me, Et, i-Pr, t-Bu sur le déplacement des hydrogènes d'un groupe méthyle, situé en ortho, est relié linéairement aux paramètres d'effets stériques (Es) de Taft dans des structures du type 1. Une équation Δδ = δR - δMe = λ′Es rend compte des résultats expérimentaux. λ′ dépend du solvant et du modèle utilisé. Les calculs des déplacements chimiques suivant les approches d'ApSimon et de Buckingham confirment la prépondérance des effets stériques sur l'effet de substituant observé.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080905
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    13C n.m.r. of organosulphur compounds: II - 13C chemical shifts and conformational analysis of methyl substituted thiacyclohexanesFor Part I, see Ref. 6. (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 469-476 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C n.m.r. spectra of methyl substituted thianes and thianium cations have been determined. The magnitude of the 13C substituent effects of an equatorial methyl group or of a gem-dimethyl grouping appear to depend in a systematic way on whether the carbon atom concerned is adjacent to, or removed from, the heteroatom. The shieldings are discussed in relation to the conformational properties of the thiane ring. Moreover, the average 13C substituent parameters obtained from conformationally biased systems are applied to potentially mobile systems to assess the position of the conformational equilibrium.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080908
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  • 224
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    Temperature effects on 13C n.m.r. chemical shifts of normal alkanes and some line r and branched 1-alkenes (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 477-482 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C n.m.r. chemical shifts of a number of 1,1-disubstituted ethylenes are presented. Moreover, effects of changing temperatures on the 13C n.m.r. chemical shifts of some of these compounds as well as of three normal alkanes are given. These variations in chemical shifts are attributed to varying amounts of sterically induced shifts in the different conformational equilibria. In addition to the well-known 1,4 interaction between two alkyl groups shielding effects on the carbon atoms of the connecting bonds are also proposed. No definite explanation of this effect is presented at this time. It is further shown that no simple correlations exist between 13C n.m.r. chemical shifts and calculated total charge densities at this level. Instead, the experimental results in 1-alkenes are rationalized by assuming a linear dependence of the 13C n.m.r. chemical shifts of C-1 and C-2 via rehybridizations on changes in bond angles for small skeletal deformations caused by steric interactions. These changes in geometries, as well as conformational energies in three 1-alkenes, were calculated by means of VFF calculations. Finally. upfield shifts for both C-2 and C-4 are proposed for those conformations of 1-alkenes in which the C-3—C-4 group interacts with the pz-orbital of C-2.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080909
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  • 225
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    Calculation of carbon-13 n.m.r. shielding constants of carbocations (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 487-488 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Carbon-13 n.m.r. shielding constants of isobutene molecules and t-butyl carbenium ions are calculated using the NDDO quantum chemical approximations. The theoretical resonance shifts between corresponding nuclei of the two structures are compared with experimental values published by Olah et al. The results are discussed with respect to excitation energies which are obtained including Fischer-Kollmar-parametrization.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080911
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  • 226
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    Masthead (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976) 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081001
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  • 227
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    Lanthanide reagent effects on 3-(2′,4′-dimethylphenyl)-1H,3H-quinazoline-2,4-dione (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 505-507 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We report an analysis of the europium-shifted n.m.r. spectrum of 3-(2′,4′-dimethylphenyl)-1H,3H-quinazoline-2,4-dione and the resonance assignment of most of its protons.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081004
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  • 228
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    Sélénophènes substitués. Additivité de l'influence des substituants sur les couplages J(H—H) et J(Se—H) (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 508-512 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The spin-spin coupling constants J(H—H) and J(Se—H) of 2- and 3-substituted selenophenes, whose signs have been obtained by double resonance experiments, have been correlated with the reactivity constants F and R of Swain and Lupton by means of linear equations J = i + fF + rR. The relative inductive and mesomeric contributions to the coupling constants are discussed. Substituent effects on J(H—H) and J(Se—H) are found to be additive in 2,4-disubstituted selenophenes. In agreement with experimental results, this additivity relationship indicates that 3J(Se—H) becomes negative in 2,4-dinitroselenophene.Evidence is given from long range coupling constant data that 2-formylselenophene exists almost exclusively in the Se—O cis conformation and 3-formylselenophene in the Se—O trans conformation.
    Notes: Les différents couplages J(H—H) et J(Se—H) mesurés dans divers sélénophènes 2- et 3-substitués, dont les signes ont été déterminés par double résonance, ont été reliés aux constantes de réactivité de Swain et Lupton par des équations linéaires J = i + fF + rR. L'importance relative de la contribution des effets inductifs et mésomères est discutée. Dans les sélénophènes 2,4-disubstitués, l'effet des deux substituants sur les couplages J(H—H) et J(Se—H) est additif. Cette loi d'additivité rend compte du changement de signe de 3J(Se—H) observé dans le dinitro 2,4-sélénophène. Les conformations préférentielles des formyl 2- et 3-sélénophènes, déduites des couplages à longue distance, sont respectivement Se—O cis et Se—O trans.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081005
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  • 229
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    Analyse RMN (1H, 13C, 31P) de méthoxy-2 dioxaphospholanes-1,3,2 di- et tétraméthylés en position 4 et 5 (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 518-521 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The predominant spatial arrangement of the methyl ring substituents of some dioxaphospholanes was determined by means of 1H, 13C and 31P n.m.r. This study also provides some information about the conformations of these molecules.
    Notes: L'étude en RMN du 1H, 13C et 31P d'hétérocycles dioxaphospholaniques a permis d'identifier sans ambiguité la position des substituants sur le cycle et aussi d'accéder à un certain nombre d'informations relatives à la stéréochimie de la molécule.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081007
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  • 230
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    The use of the selective population inversion technique in the assignment of carbon-13 n.m.r. resonances in 3,6-epoxy-pentacyclo[6.2.1.02,7.04,10.05,9]undecane (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 530-531 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Different applications of the selective population inversion technique in an n.m.r. study of 3,6-epoxypentacyclo-[6.2.1.02,7.04,10.05,9] undecane have been demonstrated. The intensity gain accompanying heteronuclear 13C - {1H} experiments allowed the detection of fine structure due to long range C—H couplings otherwise hidden in normal proton coupled 13C spectra. Definite assignments of two very similar, directly bonded, C—H couplings within a methylene group have been made.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081010
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    Utilisation des déplacements chimiques induits par les lanthanides dans l'analyse conformationnelle d'hétérocycles aromatiques β-carbonylés (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 525-529 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The preferential conformation of 3-formyl and 3-acetyl furans, thiophenes, pyrroles and some 3-acyl furans are determined by use of simulated lanthanide induced shifts. The ratios of the different rotamers are similar to those obtained by other n.m.r. methods. This result shows that the complexation does not induce any change in the conformational preference, and thus validates the use of the foregoing method for the conformational analysis of heteroaromatic aldehydes and ketones. In the three heterocycles studied, the carbonyl group shows an X—O trans preferential conformation for the aldehydes and a mixed equilibrium in the case of acetyl groups.
    Notes: La détermination des conformations préférentielles de formyl-3 et acétyl-3 furannes, thiophènes et pyrroles, ainsi que de quelques autres acyl-3 furannes, a été effectuée par étude de la simulation des déplacements induits par les lanthanides. Les pourcentages conformationnels obtenus sont en accord avec ceux déterminés par d'autres méthodes RMN. Ceci montre que la complexation n'apporte aucun changement dans les rapports conformationnels et confirme ainsi la validité de la méthode dans l'analyse des aldéhydes et cétones hétéroaromatiques. Dans les trois hétérocycles étudiés, le groupement carbonyle montre une tr`s nette préférence pour la conformation XO trans dans le cas des aldéhydes, et un partage plus équilibré dans le cas des acétyles.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081009
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  • 232
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    13C n.m.r. spectra of some thiobenzamides. Correlation between 13C and 1H n.m.r. spectra and signal assignments of syn and anti CH2 groups (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 536-538 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C n.m.r. spectra of a series of N,N-disubstituted thioamides have been recorded and signal assignments were performed. Separate signals are observed for methylene groups fixed on the nitrogen atom. Since the carbon atom syn to the thiocarbonyl sulfur resonates at higher field than the anti carbon, the syn-anti assignment in 1H n.m.r. is easily obtained by selective double irradiation. This method, which is rapid and reliable, affords a rather general solution to the interesting problem of resonance assignments in tertiary amides and thioamides (and in analogous molecules such as oximes and nitrosamines).
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081012
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    Stereochemical aspects of proton chemical shifts - IV: The cumulative nature of the geminal proton shift influenced by long chain substituents (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 539-541 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Substituent shift effects on geminal protons are consistent with cumulative α-, β- and γ-effects of a long chain substituent, e.g. whereby not only the first, but also the subsequent β- and γ-atoms of the sidechain should be taken into consideration. These shift contributions depend on rotational conformation in a way that lends itself to calculation where the necessary data are available. Therefore the shifts of the unsubstituted parent compound, the individual increment-contributions of the β and γ groupings and the rotameric distribution must be known. This would enable, conversely, a semi-quantitative prediction of one of these parameters if the others are accessible.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081102
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  • 234
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    Complete assignment of the 13C n.m.r. spectrum of mutarotated D-ribose by integration and specific deuteration (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 573-575 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C n.m.r. spectrum of mutarotated D-ribose is completely assigned by using 2- and 3-deuterio-D-ribose as reference compounds. The signal intensities of the largely relaxed 13C n.m.r. spectrum are evaluated, and the equilibrium mixture of mutarotated D-ribose is found to consist of 6·1% α-furanose, 11·6% β-furanose, 20·3% α-pyranose and 62% β-pyranose.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081108
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  • 235
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    A unified correlation of substituent effects with carbon, proton and fluorine chemical shifts in aromatic and olefinic systems See Ref. 1. (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 567-572 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: At the present time no completely satisfactory quantum mechanical calculations exist for carbon, proton or fluorine chemical shifts in various substituted aromatic or olefinic systems. However, the chemical shifts in such systems have been shown to be well correlated by a linear multiple regression analysis with the Swain and Lupton field and resonance para meters F and R, and the semiempirical parameter Q. The utility of Q in testing substituent stereochemistry has been exemplified previously. Here the applications of the complete regression analysis to a wide variety of different systems for the three nuclei are given. The correlation is also shown to apply to selenium in substituted selenophenes. The 13C chemical shifts for a series of ortho substituted toluenes are presented and comparisons made with other ortho disubstituted benzenes.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081107
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    A carbon-13 n.m.r. study of sulfur-donor ligand ortho-metalated iron carbonyl complexes (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 587-588 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Carbon-13 n.m.r. data are reported for a series of sulfur-donor ligand ortho-metalated iron carbonyl complexes derived from thiobenzophenones. The chemical shift δ153·5-161·4 for the aromatic carbon σ-bonded to iron is readily identified, and occurs in the same region as the signal for the corresponding carbon in a related nitrogen-donor ligand complex. The benzylic carbon gives a signal at δ62·8-63·3, subject to the nature of the complex.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081112
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  • 237
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    Eine neue Methode zur Beobachtung von Reaktionen im NMR-Spektrometer. Oxidation von Trialkylboranen mit Luftsauerstoff (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 576-578 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: A convenient technique for direct observation of the progress of chemical reactions in a n.m.r. spectrometer has been developed. The solution of one reactant is placed in a rotating 5 mm n.m.r. sample tube whereas the other reactant, such as a gas, is introduced by means of a fine capillary, which reaches to the bottom of the sample tube. Simultaneous use of two inlet capillaries enables the study of the reaction progress of two gaseous reactants. Highly resolved 1H n.m.r. spectra (half-widths 〈 1 Hz) of the reaction between trialkylboron compounds and gaseous oxygen (air) are shown as examples.
    Notes: Es wird ein Verfahren beschrieben, das eine Reaktion direkt im Spektrometer zu beobachten erlaubt, bei der kontinuierlich ein gasförmiger Reaktand über eine Glaskapillare in das rotierende 5 mm-Proberöhrchen eingeleitet wird. Bei richtiger Versuchsführung werden die Signale durch die Kapillare und die aufsteigenden Gasblasen nur unwesentlich verbreitert (Halbwertsbreiten 〈 1 Hz). Eine Versuchsanordnung mit zwei Kapillaren gestattet, gleichzeitig zwei gasförmige Reaktanden zuzuführen and deren Reaktion zu verfolgen. Als Beispiel für die Anwendungsmöglichkeiten dieser Methode werden die bei der Autoxidation von Trialkylboranen aufgenommenen Protonenresonanzspektren gezeigt.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/mrc.1270081109
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    Forthcoming papers (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. A5 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081115
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  • 239
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    Formation of a carboxyl group satellite line in the n.m.r. spectra of solid carboxylic acids (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 589-590 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The structural factors resulting in the formation of the carboxyl group satellite line on the low field side of the 1H n.m.r. spectra of carboxylic acids in the solid state have been determined from the temperature dependences of the carboxyl proton chemical shifts of acetic, dimethylacetic, ethylacetic, phenylacetic, benzoic, o-methylbenzoic, p-methylbenzoic and adamantyl carboxylic acids. The carboxyl group low field satellite forms at temperatures near the melting point only in the case of carboxylic acids with bulky hydrocarbon radicals (o-methylbenzoic and adamantyl carboxylic acids).
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081113
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  • 240
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    Carbon-13 nuclear magnetic resonance spectra: III - 2-heteroadamantanesFor Part II, see Ref. 1. (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 593-600 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C n.m.r. spectra of some 2-heteroadamantanes and 1-substituted 2-heteroadamantanes are reported. The influences of the heteroatoms in the adamantane framework, and those of the substituents attached to it, on the 13C chemical shifts of the adamantane carbons are investigated and compared with related compounds such as the corresponding heterocyclohexane derivatives and 2-mono- and 2,2-disubstituted adamantanes. The nonadditivity of the substituent effects for 1-substituted 2-heteroadamantanes, especially for the geminally substituted carbons, is substantially confirmed. In addition, the influences of a missing CH2 group and of NCH3 carbons upon the 13C chemical shifts of the carbons in the adamantane system are described.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081202
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    Pteridine studies: IIIFor Part II of our pteridine studies, see Ref. 1. - 13C n.m.r. data of pteridine, some of its derivatives and their covalent σ-adducts with ammonia and waterSee Ref. 2. (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 607-610 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C n.m.r. spectral data of pteridine and nineteen of its derivatives (containing one or more chloro, methylthio, methyl, t-butyl or phenyl substituents) are reported. The 13C n.m.r. spectrum of the title compound has been assigned conclusively. 13C n.m.r. substituent effects are shown to be very useful in discerning between 6- and 7-substituted pteridines. Additionally, the 13C n.m.r. spectra of several covalent amination products, i.e. the 3,4-dihydro-4- amino- and the 5,6,7,8-tetrahydro-6,7-diaminopteridine derivatives, formed by dissolving the appropriate pteridine in liquid ammonia, have been recorded. The 13C n.m.r. spectra of the corresponding covalent hydrates are also reported.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081204
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    Etudes par la RMN du carbone-13 de quelques dérivés cyclopropaniques: Déplacements chimiques et paramètres structuraux (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 611-617 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Measurements of the 13C chemical shifts of monosubstituted cyclopropanes (C3H5X, X = CH3, Br, —C≡CH) enabled us to determine the direct additivity parameters which depend solely on the nature of the substituent. In the case of polysubstituted derivatives, complementary effects due to pairwise contributions of the substituents superpose upon the direct effects. A systematic study of cyclopropanes polysubstituted by bromine atoms, and methyl and ethynyl groups shows these different contributions and permits us to propose a simple interpretation for the majority of cases. Pairwise interaction has been ascribed either to electron transfer or to symmetric or dissymmetric steric interactions between the different substituents, as is shown by the comparison of the theoretical with the experimental shift values.
    Notes: L'étude des déplacements chimiques de 13C des dérivés monosubstitués du cyclopropane (C3H5X, X = CH3, Br et —C≡CH) permet la détermination des paramètres directs d'additivité qui ne dépendent que de la nature du substituant. Dans le cas de substitutions multiples, à ces effets directs se superposent des effets complémentaires dus à des interactions croisées entre les substituants. L'étude systématique des dérivés polysubstitués par des atomes de brome et des groupements méthyle et ethynyle, met en évidence ces différentes contributions, et nous permet de proposer pour la plupart des cas une interprétation simple. Ces interactions font appel, soit à des transferts électroniques, soit à des interactions stériques, symétriques ou dissymétriques, entre les différents substituants ainsi que le montre la comparaison entre valeurs théoriques et mesures expérimentales des déplacements chimiques.
    Additional Material: 6 Tab.
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    URL: http://dx.doi.org/10.1002/mrc.1270081205
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    19F n.m.r spectra of heptafluoroisoquinoline and hexafluoro-1-methoxyisoquinoline. Long-range inter-ring coupling constants (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 628-631 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An analysis of the 19F n.m.r. spectra of heptafluoroisoquinoline and hexafluoro-1-methoxyisoquinoline is presented. As in heptafluoroquinoline, the inter-ring F—F coupling constants alternate in sign and magnitude and are positive over an odd number of bonds. They correlate with SCFMO carbon-carbon polarizabilities and this infers that the long-range coupling mechanism is dominated by the contribution from the π-electron system.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081208
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  • 244
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    Automatic analysis of n.m.r. spectra; a practical application to the spectra of oriented 2,4-dichlorobenzaldehyde and 2-chlorobenzaldehyde (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 638-642 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The capabilities of a novel computer program for the ‘automatic analysis of n.m.r. spectra’ [J. Magn. Reson. 19, 67 (1975)] are demonstrated in the analysis of the experimental spectra of oriented 2,4-dichlorobenzaldehyde and 2-chlorobenzaldehyde. In both cases solutions are found by starting from parameters which do not allow a line assignment. The fitting procedure is described in detail and the conclusion is reached that the program is a typical search program which is able to find, fully automatically, parameters which are unknown in principle. However, for reasons of efficiency, a certain amount of interaction between the computer and the spectroscopist is desirable. The structural results indicate that in both molecules, which are assumed to be planar, the O-trans-configuration vastly predominates and that the benzene rings are considerably distorted.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081210
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  • 245
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    High resolution proton coupled 13C spectrum and structure of butadieneiron tricarbonyl13C-NMR Spectroscopy, Part 13; Part 12 see Ref. 1. (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 648-654 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A complete analysis of the proton coupled 13C spectrum of butadieneiron tricarbonyl is presented. The structure of the diene ligand is discussed on the basis of vicinal C,H and H,H coupling constants as well as 2J(HH), 1J(CH) and 1J(CC) data. These data are interpreted in terms of a non-planar C,H skeleton in which C,C bond lengths are nearly equal and the terminal carbon atoms exhibit some rehybridization towards sp3. The results obtained from the complex in solution agree with a structural model from X-ray data of substituted butadieneiron tricarbonyl complexes.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081212
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  • 246
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    A comment on the interpretation of 13C n.m.r. δ-syn-axial substituent effects in cyclic moleculesPart IV in the series ‘Stereochemical investigations by 13C-NMR’; for part III, see Ref. 1. (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 655-657 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An alternative explanation for δ-syn-axial substituent effects of 13C chemical shifts is given using the concept that the δ-syn-axial interaction in the substituted compound replaces the γ-gauche interaction in the parent molecule. The application of this principle to substituted norbornanes and steroids leads to the conclusion that the ‘net steric’ δ-syn-axial shift is upfield rather than downfield.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270081213
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  • 247
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    3J(PCNH) in phosphorus substituted thioformamides as a configurational probe (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 1-4 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Coupling between P and (N)—H has been observed in the 1H{14N}NMR spectra of a series of phosphorus substituted thioformamides, R12/P(X)C(S)NHR2. For R2 = H one of the two couplings constants 3J(PCNH) is much larger than the other. The larger constant is assumed to be 3J(PCNH) (trans) and the magnitude of 3J(PCNH) for several compounds with R2 = Me or Ph is used to assign the configuration about the C(S)—N bond.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080102
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  • 248
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    13C NMR of organosulphur compounds: I - the effects of sulphur substituents on the 13C chemical shifts of alkyl chains and of S-heterocycles (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 108-114 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C NMR spectra have been determined of: (i) aliphatic compounds having at one end a functionalized sulphur atom (—SH, —S-, —SMe, —S(O)Me, —SO2Me and —S+Me2) and (ii) saturated sulphur heterocycles variously substituted at the S-atom . The results are discussed in terms of the familiar deshielding effects for α- and β-carbons and shielding effects for γ-carbons, exerted by the sulphur atom itself and/or by the atoms or groups of which the sulphur function is made up. The γ-effect of the S-atom appears to be nearly independent of the nature of the S-function and of comparable magnitude to that of an aliphatic carbon (-2·5 + -3·0 ppm). Surprisingly, however, a S—CH3 group shields the carbon in γ position with respect to CH3 by an amount (-5·4 ppm) which is more than twice that (-2·5 ppm) exerted by the aliphatic γ-carbon on the S-CH3 carbon itself. As to the cyclic compounds, the shieldings of the α- and β-carbons can be rationalized in terms of the conformational orientation of the substituent at sulphur, and the equilibrium distribution of the conformers. The results confirm the great value of 13C NMR for configurational and conformational assignment of S-heterocycles.
    Additional Material: 5 Tab.
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    URL: http://dx.doi.org/10.1002/mrc.1270080209
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    13C NMR spectra of benzofuroxan and related compounds (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 158-160 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C n.m.r. spectrum of benzofuroxan at -15°C is assigned on the basis of selective decoupling experiments and by comparison with the 13C chemical shifts of model compounds. The 13C spectra were also measured in trifluoroacetic acid as a solvent. From the temperature dependence of the 13C spectrum of benzofuroxan in CDCl3, a barrier of 14·0 ± 0·2 kcal mol-1 is obtained for the degenerate tautomerism in this compound.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080312
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  • 250
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    NMR-Untersuchungen über inter- und intramolekulare Wechselwirkungen in substituierten Trifluormethylphenylisocyanaten, Fluorphenylisocyanaten, in Fluoranilin und Fluornitrobenzol (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 141-146 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The temperature and solvent concentration (carbon tetrachloride) dependence of the chemical shifts of the fluorine and proton signals of substituted trifluoromethylphenylisocyanate, fluorophenylisocyanate, fluoroaniline and fluoronitrobenzene are investigated. The temperature effect on the chemical shifts of the fluorine signals of the ortho-substituted trifluoromethylphenylisocyanate originates from the intramolecular interaction of the trifluoromethyl groups and the ortho-substituents, resulting in an increase of the chemical shifts with rising temperature. The temperature dependence of the electron distribution of meta- and para-substituted trifluoromethylphenylisocyanates is mainly attributed to intermolecular interactions, causing a decrease of the chemical shifts of fluorine signals with increasing temperature.The protons of the investigated compounds, being localized on the ‘molecular surface’, show a temperature dependence of the chemical shifts due to the van der Waals effect. Increasing the amount of the solvent (carbon tetrachloride) leads to a weakening of the anisotropy effect and causes an increase of the chemical shifts of the fluorine and proton signals of all investigated compounds.
    Notes: Die chemischen Verschiebungen der Fluor- und Protonensignale substituierter Trifluormethylphenylisocyanate, Fluorphenylisocyanate, des Fluoranilins und des Fluornitrobenzols werden in Abhängigkeit von der Probentemperatur und der Konzentration des Lösungsmittels Tetrachlorkohlenstoff ermittelt. Der Temperatureinfluß auf die chemischen Verschiebungen der Fluorsingale ortho-substituierter Trifluormethylphenylisocyanate wird von der intramolekularen Wechselwirkung zwischen den Trifluormethylgruppen und den ortho-Substituenten bestimmt, die zu einem Anstieg der chemischen Verschiebungen mit zunehmender Temperatur führt.Die Temperaturabhängigkeit der Elektronenverteilung innerhalb meta- und para-substituierter Trifluormethylphenylisocyanate ist hauptsächlich auf intermolekulare Wechselwirkungen zurück-zuführen, die eine Abnahme der chemischen Verschiebungen der Fluorsignale mit steigender Probentemperatur verursachen.Da sich die Protonen der untersuchten Substanzen an der ‘molekularen Oberfläche’ befinden, ist der van der Waals-Effekt für die Temperaturabhängigkeit der chemischen Verschiebungen der Protonensignale bestimmend. Das Lösungsmittel Tetrachlorkohlenstoff verursacht mit zunehmender Konzentration infolge einer Schwächung des Anisotropie-Effektes einen Anstieg der chemischen Verschiebungen der Fluor- und Protonensignale aller untersuchten Substanzen.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/mrc.1270080308
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    13C NMR spectroscopy of polycyclic aromatics. VIII - amino derivatives of quinoline, isoquinoline, acenaphthene and fluorantheneFor part VII: see Ref. 1. (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 161-164 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Complete assignments of the 13C n.m.r. spectra have been made for 5-aminoquinoline, 5-aminoisoquinoline, 5-aminoacenaphthene and 3-aminofluoranthene. Substituent-induced shifts are compared with those of the structurally related 1-aminonaphthalene. Some deviations within the series can be interpreted in terms of an increase of the exocyclic peri angle. An analysis of the 1H n.m.r. spectrum of 3-aminofluoranthene is also given.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/mrc.1270080313
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    Correction and addition (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. A5 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080316
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  • 253
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    13C and 19F chemical shifts of bridgehead halogenated adamantanes (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 165-169 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C chemical shifts of the sixteen bridgehead substituted mono-, di-, tri- and tetrahaloadamantanes (halo = F, Cl, Br, I) and four mixed 1,3-dihaloadamantanes are reported. The effect of bridgehead halogens on the shift values of carbons in β and δ positions is well correlated by the simple additivity relationship based on substituent shifts of 1-monohaloadamantanes. A substituted α-carbon is shifted upfield with an increase in the number of halogens at other bridgehead positions and this shift is relatively greater in the order F 〈 Cl 〈 Br 〈 I. This observed upfield shift of α-carbons is opposite to the downfield shift expected from additivity. An unsubstituted bridgehead γ-carbon is moved to lower fields by one, two and three bromines (or iodines) at other bridge-heads while, in contrast, a third fluorine weakly shields the remaining unsubstituted γ-carbon. Some special noncumulative effects of halogens operating across the 1,3-bridgehead positions of adamantane are indicated by the data. The 19F chemical shifts of 1-fluoro-, 1,3-difluoro-, 1,3,5-trifluoro- and 1,3,5,7-tetrafluoroadamantanes are contrary to expectations based on inductive effects in that they move progressively upfield. Other 1-fluoroadamantanes with chloro, bromo, or methyl groups present also show substituent-induced chemical shifts which shield the fluorine.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080314
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    13C NMR spectra of some N-aryl substituted sulphur-nitrogen compounds (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 170-172 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C n.m.r. spectra of four classes of N-aryl sulphur-nitrogen compounds are discussed. The para carbon shieldings of the N-phenyl derivatives reflect the substituents effects of the various nitrogen groups. These show large differences for the four classes of compounds due to differences in the electronic structure of the sulphur-nitrogen bond.
    Additional Material: 4 Tab.
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    URL: http://dx.doi.org/10.1002/mrc.1270080315
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  • 255
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    Atlas of carbon-13 NMR data, volume 1, by E. Breitmaier, G. Hass and W. Voelter, Heyden and Son, London, 1975. £17·50, $42.00, DM 120.00 (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. A7 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080317
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    News and events (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. A8 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270080318
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  • 257
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    Nitrogen NMR spectroscopy: Application to some substituted pyrroles (1976)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 8 (1976), S. 208-212 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A series of 15N labeled 2-acylpyrroles was prepared and the nitrogen and proton n.m.r. spectra obtained. 15N chemical shifts for these compounds are reported for the first time. No correlation between the nitrogen chemical shift and any Hammett substituent constant could be found. No variation in J(15N—H) was observed for any compound with changes in solvent, temperature or concentration, ruling out any observable tautomeric equilibria for these systems. An increase in J(15N—H) with the addition of electron withdrawing groups indicates increasing polarization of the N—H bond and acidity of these molecules. Two and three bond 15N couplings are also reported.
    Additional Material: 4 Tab.
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    URL: http://dx.doi.org/10.1002/mrc.1270080411
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    Forthcoming meeting (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. v 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210110316
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    The analysis of some heterocyclic compounds (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 406-408 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of some relatively simple sulphur compounds have been obtained. Comments upon the McLafferty rearrangement are reported.
    Additional Material: 1 Tab.
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    URL: http://dx.doi.org/10.1002/oms.1210110412
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    Forthcoming events (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. ix 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210110114
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    Erratum (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. iv 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210110202
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    Studies in organic mass spectrometry. XXIIIPart XXII: Ref. 1.-Evidence for the occurrence of cyclic sulphonium ions in the gas phase (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 130-134 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Functional group interaction occurs in the loss of a phenoxy radical from the molecular ions of ω-phenylthio alkylphenylethers ØO(CH2)nSØ (n = 2-6). Labelling data provide evidence for the S-phenyl thietanium, S-phenyl tetrahydrothiophenium and S-phenyl tetrahydrothiopyranium structures of the decomposing (lifetimes between 10-6 and 10-5 s) [M - ØO]+ ions in the case of n = 3, 4 and 5, respectively.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210110206
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  • 263
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    The mass spectra and ionization potentials of the neutral fragments produced during the electron bombardment of aromatic compounds (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 154-166 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A mass spectrometer equipped with a dual ionization chamber ion source has been used to characterize directly the neutral species produced in the dissociative ionization of gases by electron impact. Neutral fragment mass spectra have been obtained for the electron ionization and fragmentation of benzene, toluene, o-xylene, m-xylene, p-xylene, mesitylene and isotopically labeled toluene. The neutral fragment mass spectra correlate well with the structures of the molecules. The abundant species in the neutral fragment mass spectra also correlate reasonably well with the abundant complementary positive ions of the normal mass spectra. Ionization potentials have been determined for the abundant neutral species produced. Where comparisons with values reported elsewhere are possible, the agreement is usually within ±0.2 eV or less.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210110210
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    The mechanism of loss of C2H2O from cinnamylalcohol (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 101-102 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of ring deuterated and 13C labelled cinnamylalcohol give evidence of a partial hydrogen scrambling which is not accompanied by carbon skeleton rearrangements.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210110113
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  • 265
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    The concept and rôle of charge localization in mass spectrometry (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 103-116 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The concepts of charge localization and of radical localization are considered both with regard to their validity and to their usefulness in explaining and predicting the unimolecular fragmentation pathways for positively charged ions formed from organic compounds. It is concluded that there is experimental support for these concepts.
    Additional Material: 3 Tab.
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    URL: http://dx.doi.org/10.1002/oms.1210110203
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    Mechanism of nitric oxide loss in 3,6-diphenyl and 3,5,6-triphenyl-4-nitro cyclohexenes under electron ionizationN. C. L. Communication No. 1950. (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 135-139 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Possible mechanisms have been proposed for the loss of nitric oxide from the molecular ions of 3,6-diphenyl- and 3,5,6-triphenyl-4-nitro cyclohexenes. Elimination of nitric oxide in 3,6-diphenyl nitro cyclohexenes involves oxygen migration to one of the double bond carbon atoms. In the 3,5,6-triphenyl analogues, it involves a 3-membered cyclic transition state.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210110207
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    Isomere N-Aryltetrazole. III - Massenspektren (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 167-170 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The low resolution mass spectra of four pairs of isomeric N-aryltetrazoles have been investigated in order to examine the usefulness of mass spectrometry to distinguish between the isomers. In both series the fragmentation starts by consecutive elimination of N2 and HCN generating ions of equal masses but different abundances possibly due to different structures. This allows unequivocal identification of the isomers.
    Notes: Die niedrigaufgelösten massenspektren von vier Paaren isomerer N-Aryltetrazole sind untersucht worden, um die Anwendbarkeit der Massenspektrometrie zur Unterschiedung der Isomeren zu überpuüfen. die Fragmentierung beginnt in Reihen durch aufeinanderfolgende Abspaltung von N2 und HCN unter Bildung von Ionen der gleichen Massenzahlen, die vielleicht auf Grund verschiedener Struktur mit unterschiedlicher Häufigkeit auftreten. Dies ermöglilcht die eindeutige Identifizierung der Isomeren.
    Additional Material: 1 Tab.
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    URL: http://dx.doi.org/10.1002/oms.1210110211
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    Effects of bifunctional interactions in the chemical ionization mass spectrometry of carboxylic acids and methyl esters (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 188-196 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The methane chemical ionization mass spectra of dodecan-1, 10-dioic acid and the methyl ester show enhanced water and methanol elimination relative to monofunctional analogs. Elimination of acetic acid from 1,10-diacetoxydecane, however, was reduced relative to 1-acetoxydecane. This appears to be the result of bifunctional interactions. The steric requirement of this interaction is shown in an homologous series of dicarboxyl compounds. The change in interfunctional separation is shown to affect the proton and ammonium ion affinities in the ammonia chemical ionization spectra of the dicarboxyl compounds in a manner explained in terms of proton and ammonium ion complex formation. The observation is extended to various other functional groups.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210110215
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    Chain length effects in the competition between intramolecular hydrogen migrations in the molecular ions of hydrogen migration in the molecular ions of α-benzylamino-ω-benzyloxyalkanes as studied by deuterium labellingPart of this paper has been presented at the seventh Meeting of the British Mass Spectroscopy Group, University of Warwick, Conventry, England, 1974. (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 271-280 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The unimolecular decompositions upon electron impact of the bifunctional compounds ØCH2-NH—(CH2)n-O—CH2Ø(n=2 to 7)have been studied by deuterium labelling. The molecular ions lose a benzyl radical and/or a benzaldehyde molecule, depending on the length of the aliphatic chain. Both reactions appear to be the result of the transfer of a hydrogen atom to the charge localized amino function in a cyclic transition state. The ring size of this transition state turns out to play a far more important role than the difference in reactivity of the migrating hydrogen atoms.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210110307
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    Metastable transitions in n-butane and n-butane-d7 (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 309-312 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Metastable ions have been investigated for n-butane d7 molecular ions using a tandem mass spectrometer which samples unimolecular decay processes occuring during the time interval of c.2 μs to 4 ms after ion formation. Some 37% of ions formed by 70 eV electron impact decay on this time scale. The competing unimolecular processes observed, in order of relative importance, are methance, methyl radical and hydrogen atom elimination. The slow metastables sample the threshold energy regime of unimolecular reactions responsible for forming the ordinary mass spectrum of butance and very large isotope effect are noted for the deuterated molecule.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210110311
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    On the determination of desorption temperatures in field desorption mass spectrometry (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 327-329 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The field desorption temperatures of some compounds are determined by indirect heating of the emitters. The temperatures thus obtained are lower, compared with those determined by other authors. The reasons for this deviation are discussed.
    Additional Material: 1 Tab.
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    URL: http://dx.doi.org/10.1002/oms.1210110314
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    Mass spectral studies of unsaturated carboxylic acids. II - Some acids containing two double bonds (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 352-357 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of some doubly unsaturated carboxylic acids are reported. Where C-2 is quaternary, the fragmentation pathway is similar to that previously demonstrated for βγ-unsaturated acids. The unbranched acids show different behaviour, similar to their thermal pyrolysis.
    Additional Material: 2 Tab.
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    URL: http://dx.doi.org/10.1002/oms.1210110404
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    Electron impact studies on oximes: Mass spectra of the condensation products of aniline, phenol and thiophenol with benzhydroximoyl chloride (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 347-351 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The condensation products derived from aniline, phenol and thiophenol by treatment with benzhydroximoyl chloride, exhibited a stepwise (in the first two cases) or concerted (in the third case) loss of OH. and C6H5N from the corresponding skeletally rearranged molecular ions, affording [C6H5C≡X]+ ions (where X = NH or o or S) when subjected to electron impact. The process has been substantiated by deuterium labelling and exact mass measurements. The base peaks in all the spectra were due to the aniline, phenol and thiphenol radical ions as the case may be, obtained by a shift prior to fragmentation of the oxime hydrogen to the heteroatom contained in these ions.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210110403
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    Massenspektroskopische Fragmentierungsreaktionen. XIFür X. Mitteilung, siehe Lit. 16.-,β-Spaltung von 2-Alkylpyridinen-Umlagerung zu einer Azachinodimethanstruktur? (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 398-405 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Deuterium and 13C labelling shows that the β-cleavage product of 2-alkyl pyridines loses inter alia in the next step the 2′-methylene group together with the ring nitrogen.
    Additional Material: 3 Tab.
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    Fragmentation paths of O- and S-phenyl N-phenylbenzohydrazonates, and the isomeric N, N-diphenylbenzohydrazides upon electron impact (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 394-397 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of O- and S-phenylbenzohydrazonates and the isomeric N, N-diphenylbenzohydrazides have been examined. The benzohydrazonates decompose by expulsion of a phenoxy (thiophenoxy) radical, or by elimination of phenol (thiophenol); the latter is a new example of the mass spectral retro 1, 3-dipolar cycloaddition reaction. There are no indications of a mass spectral Chapman rearrangement in these compounds, while evidence is adduced for a mass spectral retro Chapman rearrangement in the spectrum of N, N-diphenylthiobenzohydrazide.
    Additional Material: 1 Tab.
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    URL: http://dx.doi.org/10.1002/oms.1210110410
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    The benzoyl ion. Thermochemistry and kinetic energy release (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 415-422 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The thermochemistry of benzoyl ion formation from a variety of sources has been examined by using the measured kinetic energy release for metastable ions to estimate the excess energy of the activated complex. A correlation is observed between this estimated excess energy and literature values of the heat of formation of the benzoyl ion. From this relationship and the observed correlation between the uncorrected heat of formation and the difference between the appearance potential of [C6H5CO]+ and the ionization potential of the parent compound, the large range of reported values for ΔHf[C6H5CO]+ is seen to be due, at least in part, to variation in the kinetic shift with the critical energy of the reaction. With the exception of the ion generated from trifluoroacetophenone and possibly that from benzaldehyde, the fragmenting [C7H5O]+ ions are shown, from kinetic energy release data, to be structurally identical. The approach adopted here may have general merit in improving or testing the accuracy of thermochemical data based on appearance potential measurements.
    Additional Material: 2 Ill.
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    Elimination reactions of ions in the gas phase (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 458-467 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The loss of water from the molecular ion of 2-adamantanol was investigated using specifically labelled deuterium derivatives, and, in particular that stereospecifically labelled in position 4. Water is lost predominantly in a stereospecific 1, 3 fashion by two clearly distinguishable mechanisms. Determination of metastable ion characteristics proved to be essential for drawing this distinction.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210110503
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    Stereoselective H2O eliminations in 3- and 4-arcylcyclohexanols under electron impact (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 488-498 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The elimination of H20 from the molecular ions of trans-4- and trans-3-arylcyclohexanois takes place to a greater extent than in the corresponding cis isomers. The remarkable differences in abundance taken together with substituent effects and the results of deuterium labelling, show that configuration is retained in the molecular ions which undergo the elimination, and that this process is a cis-1,4 and cis-1,3 elimination in the trans-4- and trans-3- arylcyclohexanois, respectively. Possible mechanisms for the elimination in the cis isomers are discussed.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210110507
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    Die massenspektrometrische Identifizierung von Alkyl-1, 3-thiazolen (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 511-524 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Positional isomers of mono-, di- and trialkyl-1,3-thiazoles can be identified unequivocally by their electron impact mass spectra and differentiated from their isomers. The decisive criteria for this are the m/e values and the relative abundances of significant ions, in particular of the molecular ions, the [M - 1]+ ions, the thiazolylmethyl carbocations or their ring expanded thiazinium structures, and also of the thiiren radical ions which are formed upon the elimination of a nitrile molecule with ring contraction. In this way, 22 thiazole derivatives have been identified in the glass capillary gas chromatogram of aroma constituents of roasted coffee using a gas chromatograph mass spectrometer system. The structural correlations are substantiated by comparative measurements with a series of authentic samples.
    Notes: Stellungsisomere Mono-, di- und Trialkyl-1,3-thiazole Können anhand ihrer Elektronenstossmassenspektren eindeutig identifiziert und von isobaren Deivaten unterschieden werden. Die entscheidenden Kriterien hierfür ergeben sich suc den Massenzahlen und den relativen Intensitäten signifkanter schlüsselionen, isbesondere der Molkülionen, der [M - 1]+,-Ionen, der Thiazolylmethly-carbokationen bzw. ihrer zur Thiaziniumstruktur ringerweiterten Formen, sowkie der durchringverrengende Nitrileliminierung gebildeten Thiitren-Radikalionen. Auf diese Weise wurden durch Gaschromatographie-Massenspektroskopie im Glaskapillar-Gaschromatogramm von Röstkaffeearoma 22 Thiazolderivate erkannt. Ihre Zuordnung wurde durch Messungen an einer Reihe authentischer Vergleichspräparate voll bestätigt.
    Additional Material: 11 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210110510
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    Chemical ionization mass spectrum of peroxyacetylnitrate (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 552-555 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The chemical ionization mass spectrum of peroxyacetylnitrate, a major component of photochemical smog highly toxic to man and plants, was obtained using both methane and isobutane as reagent gas. The spectrum contains a [M + H]+ ion at m/e 122, intense fragment ions at m/e 43 [CH,CO]+ and m/e 46 [NO2]+, and less intense ions at m/e 61 [CH,ONO]+, m/e 77 [CH30NOz]+ and m/e 88 [+O≡CCH2ONO] formed by internal rearrangements. These results confirm the commonly accepted structure for peroxyacetylnitrate, CH3(CO)OONO2.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210110514
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    Mass spectrometric identification of amino acid thiohydantoins (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 557-568 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Amino acid thiohydantoins were identified using electron impact and chemical ionization mass spectrometry. Some fragmentations of thiohydantoin ring were also identified. These results suggest that the thiohydantoin method should be useful for the stepwise peptide sequence analysis starting from the carboxyl terminus. The sequence of a model tripeptide was determined by the combination of the thiohydantoin method and mass spectrometry. In the case of peptide which contained a proline residue as their C-terminal peptide, cleavage of the peptide bond cannot be achieved.
    Additional Material: 18 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210110602
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    Differentiation of isomeric cyclic diamides by electron impact mass spectra (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 623-628 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The behaviour under electron impact of two series of isomeric cyclopentane- and cyclohexane-1, 2- and -1, 3-dicarboxylic acid dipiperidides was studied. Diagnostic fragmentation pathways were found to differentiate the isomeric diamides. Additional evidence was obtained from the metastable transitions.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210110608
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    Mass spectra of sulfur compounds: Alkyl phenoxythioacetates (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 722-725 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of some alkyl phenoxythioacetates have been examined. An unusual rearrangement ion [M — C6H5O — CO]+ was observed. The structure is confirmed by high resolution mass measurement and isotopic labeling studies.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210110706
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    Constituents of cannabis sativa L. XII - mass spectral fragmentation patterns for some. Cannabinoid acid as their TMS derivatives (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 741-751 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Fragmentation schemes for a number of TMS derivatized cannabinoid acids are described. Specific fragmentation pathways and rearrangement mechanisms were determined based on the ion composition of deuterium labeled derivatives. Significant differences in the mode of fragmentation of the two isomeric Δ9-tetrahydrocannabinolic acids are described. These results are based on information obtained from deuterium labeling and high resolution data or by the extension of previously reported mechanisms for neutral cannabinoids. Comparisons of the fragmentation schemes between the neutral and acidic cannabinoids are used to confirm many of the fragmentation mechanisms.
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210110708
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    Doubly charged fragment ions in the field ionization mass spectra of alkylbenzenes (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 780-782 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that the radical [C6H5CmH2m]2+ fragment ions found in the field ionization mass spectra of alkylbenzenes are formed via a different adsorption state of the singly charged species than in the case of the formation of [M]2+ molecular ions. It is further demonstrated that the primary fragmentation of molecules by the cleavage of C—C bonds results not only from decompositions of molecular ions in the gas phase but also from surface reactions.
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    URL: http://dx.doi.org/10.1002/oms.1210110712
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    Charge exchange mass spectrometry at high energy (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 975-983 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that charge exchange mass spectra using various reagent ions can be determined on a commercial double focusing mass spectrometer. The experiment relies upon the presence of a collision region held at a potential above ground with the product ions being selected by their unique kinetic energies. Cyclohexene has been studied in detail and the results are in agreement with previous thermochemical and field ionization kinetics data. Agreement with reported charge exchange spectra of n-propanol, taken at lower energies, is good. The present results, including both the variation of spectra with reagent gas and the small range of kinetic energies present in the charge exchange beam, indicate that a resonant or near resonant process is involved. Thus, the internal energy of the nascent ion is defined within quite narrow limits, just as is the case for charge exchange at lower energy.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210110909
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    Masthead (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976) 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210111001
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    The behaviour of some α,α′-dibromoketones on electron impact. An analogy to the reductive removal of bromine in solution (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 1077-1080 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The relative importance of the rearrangement ions [M — Br — CO]+, [M — Br2 — CO]+ and [M — HBr2 — CO]+ in the mass spectra of the title compounds is compared with the amounts of α-methoxyketone formed on reduction of these compounds with a Zn/Cu couple in methanol. It is suggested that the quantitative correlation found reflects the electron releasing powers of the substituents on the α carbons.
    Additional Material: 1 Tab.
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    URL: http://dx.doi.org/10.1002/oms.1210111008
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    Forthcoming meeting (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. v 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210111011
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    Mass spectrometry in structural and stereochemical problems. CCLVIFor Part CCXLV, see Ref. 1. - electron impact induced fragmentation of juvenile hormone analogsSee Ref. 2. (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 1120-1127 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Complete high resolution mass spectra of several analogs of the juvenile hormones have been analyzed with the aid of our recently developed INTSUM program and mass spectra of deuterated analogs. Representative compounds chosen for study included the biologically interesting (2E, 4E)-3,7,11-trimethyl-2,4-dodecadienoates (1,2), (2E,4E)-11-methoxy-3,7,-11-trimethyl-2,4-do-decadienoates (3,4) and three analogs (5-7) of the trans-trans-farnesoate skeleton. These compounds display characteristic fragmentations which can be used to detect the presence of the compounds in complex mixtures using mass fragmentography or aid in the structure elucidation of related compounds.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210111105
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  • 291
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    Zum Mechanismus Massenspektrometrischer Fragmentierungsreaktionen. XVIXV. Mitteilung: siehe Lit. 1. - hydrid-Wanderungen bei der Fragmentierung von αω-Dimethoxyalkyl-Ionen (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 1168-1180 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The isomerization and fragmentation of α,ω-dimethoxyalkyl ions a (CH3OCH2(CH2)n- CH+OCH3, n = 1-6) has been investigated by deuterium labelling. It is shown that a isomerizes to ion a' by hydride transfer from the ω-CH2 group to the positive charge at the α-C-atom before elimination of methanol. Both methoxy groups are lost as methanol. The amount of isomerization can be deduced from alkene elimination from [a — CH3OH]+ ions in deuterated derivatives of a. On average at 70 eV three rearrangement steps involving hydride transfer are observed.
    Notes: Das Isomeisierungs-und Fragmentierungsverhalten von α,w-dimethoxyalkylionen a (CH3OCH2(CH2)n CH+OCH3, n = 1-6) wird mit Hilfe von Deuteriummarkierungen untersucht. Es wird gezeigt, daß vor eine Methanol-Eliminierung a durch einen Hydrid-Übertragung von der w-ständigen CH2-Gruppe auf das positive Ladungszentrum am α-C-Atom zu a' isomerisiert und bide Methoxygruppen als Methanol abgespalten werden können. An Hand der Alken-Eliminierung aus [a -CH3OH]+-Ionen in deuterierten Derivaten von A word auf den Isomerisierungsgrad geschlossen. Bei 70 eV treten danach im Mittel bis zu drei Umlagerungsschritte auf, bei denen ejweils eine Hydrid-Übertragung stattfindet.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210111108
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  • 292
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    An unusual electron impact induced fragmentation of methylbenzofurazans (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 1227-1231 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron impact mass spectra of 4-and 5-methylbenzofurazans exhibit an ion corresponding to the loss of CHO from the molecular ion. Loss of NO from the molecular ion is quite unimportant, in contrast to the behaviour of benzofurazan and some other substituted benzofurazans, in which loss of NO is the dominant process.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210111203
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  • 293
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    Mass spectra of sulfur compounds: alkyl thiophenoxyacetates and thiophenoxythioacetates (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 1262-1271 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of some alkyl thiophenoxyacetates and S-alkyl thiophenoxythioacetates have been examined. Several rearrangement processes have been identified by high resolution mass measurement and isotopic labeling studies.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210111208
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  • 294
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    Electron impact studies. CVIIFor Part CVI, see Ref. 1. - Negative ion mass spectra of the oxime group. Monoximes derived from α-dicarbonyl systems (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 1290-1296 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Specific losses of water are observed from the molecular anions of monoximes of α-diketones. Labelling studies, kinetic energy release values and the +E spectra of ions have been used to aid in the elucidation of the fragmentation pathways. It is proposed that the majority of ions have α-keto nitrile structures.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210111211
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  • 295
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    Zur Elektronenstoß-Induzierten Methylabspaltung aus Homoadamantan (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 1313-1314 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: 13C labelling of position 4 in homoadamantane shows that in the electron impact induced elimination of CH3 from the molecular ion each carbon atom of the CH2-CH2 bridge participates to the extent of 25%.
    Notes: Durch 13C-Markierung der Position 4 des Homoadamantans wird gezeigt,daß bei derelektronenstoß-induzierten CH3-Abspaltung aus dem Molekül-Ion jedes Kohlenstoff-Atomder CH2-CH2-Brücke zu 25% beteiligt ist.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210111214
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  • 296
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    Mass spectra of Sceletium alkaloids (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 1-19 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of several naturally occuring Sceletium alkaloids, as well as several synthetic variants, have been investigated. Techniques used include high resolution mass measurements, analysis of metastable transitions by the technique of ion defocusing and specific deuterium labeling in conjunction with low resolution mass spectrometry. Characteristic major fragmentation pathways have been determined for four basic structure types studied: the cis-3a-aryl-octahydroindole ring system, exemplified by mesembrine; its 2,3-pyrido analog, Sceletium A4; the seco series of pyridine bases, represented by tortuosamine; and the seco analog of the mesembrine-type represented by tortuosamine; and the seco analog of the mesembrine-type represented by dehydrojoubertiamine.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210110103
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  • 297
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    Negative ions in organic mass spectrometry. IIFor part I, See Ref. 1. - Negative ion mass spectra of simple thio and dithio esters. (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 44-52 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 70 eV negative ion mass spectra of some simple aromatic and aliphatic thio and dithio esters are discussed. A characteristic fragmentation process, a rearrangement analogous to the nitro-nitrite conversion of aromatic nitro compounds, is observed for aromatic thio esters.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210110107
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  • 298
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    Massenspektrometrische Untersuchungen an 1.1-Difluorcyclopropanen (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 79-85 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Mass spectra and fragmentation patterns of several substituted 1,1-difluorocyclopropanes have been investigated. Trends in fragmentation probabilities of different difluorocyclopropanes seem to be related qualitatively to well known empirical substituent effects.
    Notes: Die Massenspektren von verschiedenen substituierten 1.1-Difluorcyclopropanen wurden aufgenommen und ihr Fragmentierungsverhalten untersucht. die Tendenzen in den Bildungswahrscheinlichkeiten der Bruchstükionen bei verschiedenen Difluorcyclopropanen lassen sich qualitativ mit bekanten empirischen Substituenteneffekten erklären.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210110111
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  • 299
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    Mass spectra of some thioamide vinylogues and of their thiopyran derivatives (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 293-303 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The analysis of metastable ions which decompose in the second field free region of a reversed geometry double focusing mass spectrometer is used to study the fragmentation of a series of thioamide vinylogues and their thiopyran derivatives. The fragmentation processes are discussed and the expected occurrence of an electron impact-induced retro-Diels-Alder reaction is confirmed.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210110309
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  • 300
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    Hydrogen migrations in mass spectrometry. I - The loss of olefin from phenyl-n-propyl ether following electron impact ionization and chemical ionization (1976)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 11 (1976), S. 599-608 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Using specifically labelled compounds we have made a detailed study of the source of the hydrogen transferred in the elimination of C3H6 from the molecular ion of phenyln-propyl ether following electron impact ionization and from the protonated (and ethylated) molecule following chemical ionization. The migrating hydrogen originates from all three positions of the npropyl group but not in the ratio expected for randomization of the alkyl hydrogens prior to transfer. The source of the migrating hydrogen is similar for both electron impact ionization and chemical ionization, indicating that the factors governing the rearrangement are the same for both modes of ionization. From a comparison of the results for labelled 2,6-dimethyl phenyl n-propyl ethers with the results for the unsubstituted ether it is concluded that hydrogen transfer occurs only to the ether oxygen and not to the phenyl ring. A two-step mechanism involving a set of competing reversible hydrogen transfer reactions followed by C—O bond cleavage is proposed to explain the results.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210110606
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