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 π-electronic structure and spectra of the protonated aromatic carboxylic acids, aldehydes and ketones have been calculated by the Pariser-Parr-Pople method. An essential modification was that the positive charge has been considered as delocalized within the substituent group. The best agreement for the cation of benzoic acid was obtained using a symmetric carboxy model with equal charges on both oxygen atoms. This model gave equally good results for the protonated fluoro-, chloro- and methylbenzoic acids, as well. The delocalized charge model was successfully applied in the calculation of aromatic aldehydes and ketones. The methyl group was treated both as a one- and as a two-centre substituent.
Additional Material:
7 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560090207
Permalink
