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  • 1
    Electronic Resource
    Electronic Resource
    Molecular dynamics and x-ray investigation of an aqueous calcium chloride solution (1985)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 89 (1985), S. 753-759 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100251a007
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initioSCF-Berechnungen von JO2F3 (1974)
    Springer
    Monatshefte für Chemie 105 (1974), S. 807-814 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Two possible monomers of IO2F3 (C2v, trigonal-bipyramidal and Cs, tetragonal-pyramidal) have been calculated by theLCGO−MO−SCF-method. The calculations indicate the C2v conformation to be strongly favoured by its total energy. The electronic structure of the compound is discussed on the basis of population analysis and electron density maps. A comparison of the19F-NMR spectrum of (IO2F3) n , with these calculated data supports the results indicated by the energy values.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00912979
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  • 3
    Electronic Resource
    Electronic Resource
    SemiempirischeMO-Berechnungen an Silicium—Fluor-Verbindungen und ihren Hydrolyseprodukten (1974)
    Springer
    Monatshefte für Chemie 105 (1974), S. 815-821 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The series of monomeric silicon compounds containing F and/or OH have been calculated using theCNDO/2 method. The energy values obtained prove useful for qualitative discussion of reactions involving the compounds investigated.CNDO/2-valence force constants have been calculated by two different methods. The absolute values are too high compared with experimental values for these compounds, but their relative order is reflected correctly. Some predictions have been made concerning the spectroscopic data to be expected for the hydrolysis products, which have not yet been studied experimentally.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00912980
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  • 4
    Electronic Resource
    Electronic Resource
    Metal ion influence on hydrogen bonds in solvent and ligands
    Amsterdam : Elsevier
    Inorganica Chimica Acta 79 (1983), S. 58-59 
    Details
    ISSN: 0020-1693
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/S0020-1693(00)95085-0
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  • 5
    Electronic Resource
    Electronic Resource
    Investigation of metal ions induced conformational changes in N-acetyl alanine methyl ester
    Amsterdam : Elsevier
    Inorganica Chimica Acta 125 (1986), S. 107-110 
    Details
    ISSN: 0020-1693
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/S0020-1693(00)82095-2
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  • 6
    Electronic Resource
    Electronic Resource
    Untersuchung der Autoprotolyse von Carbonsäuren mittelsMO-SCF-Berechnungen (1973)
    Springer
    Monatshefte für Chemie 104 (1973), S. 520-525 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Am Beispiel der dimeren Ameisensäure wird untersucht, inwieweit semiempirischeMO-SCF-Methoden (CNDO/2) ein Bild des Autoprotolysevorganges von Carbonsäuren wiedergeben können. Die aus den Berechnungen abzuleitende Reaktionsenthalpie liegt beträchtlich über den mit Hilfe elektrostatischer Modelle berechneten Werten. Für nicht zu große Abstände liefert die verwendete Methode plausible Ergebnisse für die Beschreibung des beginnenden Dissoziationsschrittes. An Hand der Ladungsverteilung zeigt sich, daß innerhalb dieses Teilbereiches bereits gewisse Erkenntnisse über den Reaktionsablauf der Autoprotolyse gewonnen werden können.
    Notes: Abstract The applicability of semiempiricalMO-SCF-methods (CNDO/2) to describe autoprotolysis reactions of carboxylic acids is investigated by calculations on dimeric formic acid. The calculated energy values are compared with those obtained by simple electrostatic model calculations, proving such a model to be unsatisfactory. The method used here leads to reasonable results and enables a discussion of the phenomena accompanying dissociation within not too big distances. The calculated charge distributions give some informations about the mechanism of autoprotolysis within this range.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00903117
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  • 7
    Electronic Resource
    Electronic Resource
    Quantenchemische Berechnungen und Acidität von Protonensäuren (1973)
    Springer
    Monatshefte für Chemie 104 (1973), S. 893-900 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Durch Vergleiche experimenteller Daten und quantenchemisch berechenbarer Größen (Protonenaffinitäten und H-Ladungsdichten) wird die Möglichkeit diskutiert, aus der chemischen Konstitution von Protonensäuren direkte Beziehungen zu ihrem aciden Verhalten in verschiedenen Medien abzuleiten. Die für Wasser und Eisessig als Solventien dabei erhaltenen linearen Korrelationen zwischen pK-Werten und berechneten Protonenaffinitäten erweisen sich als sinnvolle Ergänzung bisher bekannter Untersuchungen von Protolysereaktionen. Sie ermöglichen außerdem, Hinweise auf ungewöhnliches chemisches Verhalten von Säuren in diesen Lösungsmitteln zu erhalten. Die berechneten Ladungsdichten erweisen sich als nur bedingt brauchbare Größe für derartige Untersuchungen.
    Notes: Abstract Comparing experimental results with data calculated by means of quantum chemical treatment (proton affinities and H-charge-densities) the possibility is discussed, to obtain informations about the acidic properties of proton acids from their chemical constitution. The linear correlations of calculated proton affinities and pK-values, as found for water and acetic acid as solvents, lead to some general considerations about protolysis reactions. They also allow to obtain indications to exceptional chemical behaviour of an acid in these solutions. Hydrogen charge densitites are found to be less useful for investigations of this kind.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00910601
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  • 8
    Electronic Resource
    Electronic Resource
    Zur Bestimmung der Säurestärken von HJ, FSO3H und CF3SO3H in Eisessig (1972)
    Springer
    Monatshefte für Chemie 103 (1972), S. 1315-1319 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Mit Hilfe eines Nährungsverfahrens konnten die Säurestärken von HJ, FSO3H und CF3SO3H in Eisessig aus Leitfähigkeitsmessungen bestimmt werden. Die Dissoziationskonstanten berechnen sich zu $$K_{Diss.}^{HJ} = 10^{ - 5,8_, } K_{Diss.}^{FSO_3 H} = 10^{ - 6,1} bzw. K_{Diss.}^{CF_3 SO_3 H} = 10^{ - 4,7} $$ Damit erweist sich CF3SO3H als stärkste bekannte Säure in Eisessig, HJ ist etwas schwächer dissoziiert als HBr und FSO3H nimmt eine Mittelstellung zwischen HJ und H2SO4 ein.
    Notes: Abstract Using an approximation method, the dissociation constants of HJ, FSO3H and CF3SO3H in glacial acetic acid could be derived from conductivity measurements: $$K_{diss}^{HJ} = 10^{ - 5,8_, } K_{diss}^{FSO_3 H} = 10^{ - 6,1} and K_{diss}^{CF_3 SO_3 H} = 10^{ - 4,7} $$ These values show CF3SO3H to be the strongest known acid in glacial acetic acid, HJ to be slightly weaker than HBr and FSO3H intermediate between HJ and H2SO4.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00904515
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  • 9
    Electronic Resource
    Electronic Resource
    Bindungstheoretische Untersuchungen von Bor-Phosphor-Wasserstoff-Verbindungen mit semiempirischen SCF-Verfahren (1973)
    Springer
    Monatshefte für Chemie 104 (1973), S. 1090-1096 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The applicability of theCNDO/2 method for compounds containing boron, phosphorus and hydrogen is tested, comparing the results with ab initio calculations. Good agreement is found for most data; for P−H bonds, however, some methodical artefacts are found, leading to erroneous results, especially in regard to charge densities. An imperfect parametrization of phosphorus is supposed to be responsible for these artefacts. Calculations were performed for a recently prepared compound, γ-phosphinodiborane, and one possible isomer, in their respectiveCNDO minimum geometries. The energies obtained lead to the same predictions about their relative stability as is found experimentally. Bonding is discussed by means of localized molecular orbitals, and the hybridization model, frequently used for such species, is tested critically.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00903926
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  • 10
    Electronic Resource
    Electronic Resource
    MO-SCF-Berechnungen an Isocyanaten, 2. Mitt.: Die Verbindungen CF3NCO, H3SiNCO und F2PNCO (1974)
    Springer
    Monatshefte für Chemie 105 (1974), S. 191-195 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract CNDO/2 calculations have been performed for the compounds CF3NCO, H3SiNCO, and F2PNCO. The calculated minimum geometries are found to be in agreement with spectroscopic results. The NCO group, however, turns out to be nonlinear in CF3NCO and H3SiNCO, as in other compounds of this series. Only F2PNCO seems to have a NCO angle of 180 degrees. Charge density distribution and the character of the bonds are discussed for the molecules under investigation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00911305
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