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- Title
Quantum-chemical interpretation of the effect of substitution in the benzene ring on the reactivity of monosubstituted benzenes.
- Authors
Kochetova, L. B.; Klyuev, M. V.
- Abstract
The HF/3-21G and HF/6-31G** methods were used to calculate the effective charges on the carbon and hydrogen atoms in the meta and para positions of the aromatic ring in monosubstituted benzenes. The calculated charges are compared with the Hammett constants of the substituents in the aromatic ring. Linear correlations were obtained between the atomic charges and the Hammett constants of the substituents. The resulting equations were shown to be useful for predicting and assessing the reactivity of aromatic compounds.
- Subjects
LINEAR free energy relationship; AROMATIC compounds; CARBON; HYDROGEN; BENZENE; ATOMS
- Publication
Russian Journal of General Chemistry, 2008, Vol 78, Issue 7, p1389
- ISSN
1070-3632
- Publication type
Article
- DOI
10.1134/S1070363208070177