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Electronic structure of the peptide linkage. II. A molecular orbital treatment of the electronic spectra of benzohydroxamic acids
Author(s) -
AbuEittah Rafie,
Hilal Rifaat,
Moustafa Hussein
Publication year - 1985
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560270203
Subject(s) - dipole , delocalized electron , spectral line , chemistry , electronic structure , electron delocalization , molecular orbital , computational chemistry , linkage (software) , absorption spectroscopy , molecular physics , molecule , physics , organic chemistry , quantum mechanics , biochemistry , gene
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.