APPROXIMATE EXPRESSION OF THE ELECTROSTATIC MOLECULAR-POTENTIAL FOR BENZENIC COMPOUNDS

被引:20
作者
AGRESTI, A [1 ]
BONACCORSI, R [1 ]
TOMASI, J [1 ]
机构
[1] CNR,CHIM QUANTISTICA & ENERGETICA MOLEC LAB,I-56100 PISA,ITALY
来源
THEORETICA CHIMICA ACTA | 1979年 / 53卷 / 03期
关键词
Electrostatic molecular potential; Point charge description of chemical groups;
D O I
10.1007/BF00550278
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
A method for getting approximate but realistic evaluations of the electrostatic molecular potential for benzene derivatives is presented and discussed. The method is based on a partition of the whole molecular observable into directly transferable contributions, which can be calculated without a previous knowledge of the molecular wavefunction. The algorithm, which probably is applicable also to other aromatic compounds, implements a preceding study concerning only unconjugated molecules. © 1979 Springer-Verlag.
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页码:215 / 220
页数:6
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