An  ab initio  LCAO ‐ MO  study of the substituent effect in benzenoid systems:  Meta ‐ and  para ‐substituted benzoic acids | Zendy

Böhm Stanislav | Zendy; Kuthan Josef | Zendy

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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

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.

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