QUANTUMCHEMICAL ELECTRONEGATIVITY AND HARDNESS INDEXES FOR BONDED ATOMS

被引：33

作者：

KOMOROWSKI, L

LIPINSKI, J

机构：

[1] Institute of Organic and Physical Chemistry, Technical University of Wrocław, 50-370 Wrocław

来源：

CHEMICAL PHYSICS | 1991年 / 157卷 / 1-2期

关键词：

D O I：

10.1016/0301-0104(91)87129-J

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An analysis of the electronegativity (chi-A) and hardness (eta-A) of a bonded atom (A) is given on the ground of the Hartree-Fock Hamiltonian and based on Mulliken population analysis. Practical expressions for chi-A and eta-A are developed within the Koopmans approximation. Electronegativity equalization (EE) has not been pursued, partial EE has been obtained, though. The resulting indices chi-A and eta-A describe correctly atoms in simple molecules. The directional effect of the substituent in the benzene ring is properly rationalized and enhanced by means of the electronegativity and hardness of the ring carbons.

引用

页码：45 / 60

页数：16

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