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An ab initio LCAO ‐ MO study of the substituent effect in benzenoid systems: Meta ‐ and para ‐substituted benzoic acids
Author(s) -
Böhm Stanislav,
Kuthan Josef
Publication year - 1984
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.560260103
Subject(s) - substituent , chemistry , ab initio , computational chemistry , gas phase , oxygen atom , oxygen , linear combination of atomic orbitals , benzoic acid , medicinal chemistry , organic chemistry , density functional theory , basis set , molecule
Abstract Theoretical substituent effects upon the acidity of the title compounds were investigated using STO ‐3 G basis sets augmented by diffuse functions for all oxygen atomic centers of the probe groups. The results are discussed in connection with the available gas‐phase data within a novel conception of attractive and repulsive substituent effects.