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  • 1
    Electronic Resource
    Electronic Resource
    Electronic structure of the peptide linkage. I. Equilibrium geometry and electronic properties of formhydroxamic acid (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 183-196 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The equilibrium geometry of formhydroxamic acid has been calculated within the framework of the INDO-MO formalism. Various structural factors are analyzed and discussed in terms of the calculated force constants and charge distribution. The possibility of internal rotation around the C—N bond of formhydroxamic acid has been examined. The potential energy surface for the amide-imide tautomerism is explored by calculating the geometries and characterizing saddle points on that surface. The cyclic and open dimers of formhydroxamic acid are examined and the hydrogenbond energy and length are calculated.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260204
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic structure of the peptide linkage. II. A molecular orbital treatment of the electronic spectra of benzohydroxamic acids (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 115-133 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic absorption spectra of some benzohydroxamic acids have been analyzed and interpreted using the results of molecular-orbital calculations. Charge density distributions, dipole moments, and the extent of delocalization of the MOS were used to interpret the observed solvent effects. Comparison between the spectra of benzohydroxamic acids and that of simple amides led to conclusions regarding the structural differences between the two classes of compounds.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270203
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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