GROUP ELECTRONEGATIVITIES, INDUCTIVE AND MESOMERIC PARAMETERS FROM SEMIEMPIRICAL QUANTUM-CHEMICAL COMPUTATIONS

Authors
PANKRATOV AN SHCHAVLEV AE
Citation
An. Pankratov et Ae. Shchavlev, GROUP ELECTRONEGATIVITIES, INDUCTIVE AND MESOMERIC PARAMETERS FROM SEMIEMPIRICAL QUANTUM-CHEMICAL COMPUTATIONS, Monatshefte fuer Chemie, 129(10), 1998, pp. 1007-1017
Citations number
71
Categorie Soggetti
Chemistry
Journal title
Monatshefte fuer Chemie → ACNP
ISSN journal
00269247
Volume
129
Issue
10
Year of publication
1998
Pages
1007 - 1017
Database
ISI
SICI code
0026-9247(1998)129:10<1007:GEIAMP>2.0.ZU;2-W
Abstract
Electronegativities, inductive parameters, and mesomeric dipole moment s have been computed for different substituents X in CH3X, XCH2COOH, n -C5H11X, C6H5X, 4-X-C6H4NH2, 4-X-C6H4NO2, 2,6-di-X-C5H3N, and 2,6-di-X -C5H3N+CH3. The applicability of several semiempirical quantum chemica l method to such calculations is demonstrated, and the dependence of t he heuristic quantities on the nature of the substituents X is reporte d.