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  • Organic Chemistry  (3)
  • 1
    Electronic Resource
    Electronic Resource
    Theoretische Untersuchungen zum elektrophilen Angriff. IX. Intramolekulare H-Verschiebungen in den protonierten orthodisubstituierten Aromaten o-Xylen und 1, 2-DifluorbenzenHerrn Prof. Dr. Dr. h. c. H. G. O. Becker zum 60. Geburtstag gewidmet (1983)
    New York, NY : Wiley-Blackwell
    Journal für Praktische Chemie/Chemiker-Zeitung 325 (1983), S. 251-255 
    Details
    ISSN: 0021-8383
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Theoretical Studies on the Electrophilic Attack. IX. Intramolecular H-Shifts in the ortho-Disubstituted Aromatic Compounds o-Xylene and 1, 2-DifluorobenzeneA potential energy characterization of the proton shifts in the above cited 1, 2-disubstituted aromatic compounds and their dependence on solvent influence are studied by means of theoretical methods. The results complete in many points our knowledge of experimental data in solution estimated from n. m. r. spectroscopic investigations.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prac.19833250210
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  • 2
    Electronic Resource
    Electronic Resource
    Zum Protonenaustausch im NH3 · HCl-Gasphasen-KomplexHerrn Prof. Dr. Rolf Borsdorf zum 60. Geburtstag gewidmet (1992)
    New York, NY : Wiley-Blackwell
    Journal für Praktische Chemie/Chemiker-Zeitung 334 (1992), S. 81-84 
    Details
    ISSN: 0941-1216
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Proton Exchange in the NH3 · HCl Gas Phase ComplexThe cyclic proton exchange in NH3 · HCl is studied by quantum chemical ab initio calculations in order to characterize the chemical flexibility of the NH3 · HCl gas phase system, and to present a model for studying electrophilic substitution reactions. In contrast to the hydrogen bonded molecular complex, the cyclic structure II (C2v) is found to be highly ionic.It represents the transition structure of the proton exchange within the isolated complex. The potential barrier (ΔEpot = EII - EI) of the reaction can only sufficiently be described when including correlation energy. The C3v cage III is also ionic and similar in energy in comparison with the transition structure II.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prac.19923340115
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Theoretische Untersuchungen zum elektrophilen Angriff. VIII. Das protonierte Pyrrol (1980)
    New York, NY : Wiley-Blackwell
    Journal für Praktische Chemie/Chemiker-Zeitung 322 (1980), S. 147-151 
    Details
    ISSN: 0021-8383
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Theoretical Studies to the Electrophilic Attack. VIII. The Protonated PyrroleThe potential surface of protonated pyrrole was analysed for minima and saddle points of first and higher order by special numerical methods. The calculations were carried out on the basis of semiempirical methods tested in the past on related cationic systems.The relative energies of face protonated pyrrole, the σ-complexes and H-bridged structures were compared with recent results on the benzene-H+ system to interprete the H-shifts in the cation and the intermediates in the proton exchange reaction. Theoretical suggestions for solvatation effects are considered in the discussion. One of the most striking results is the high barrier for the H-shift from the N-protonated form to the α-position.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prac.19803220118
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    Paper (German National Licenses)
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