DIPOLE-MOMENT CALCULATIONS IN MOLECULES WITH CHARGED ATOMS (ZWITTERIONIC FORMS) - MESOMERIC MOMENTS

被引：6

作者：

DARI, S ^{[1
]}

BENETEAU, E ^{[1
]}

HUCTEAU, H ^{[1
]}

PROUTIERE, A ^{[1
]}

机构：

[1] UNIV NANTES,FAC SCI & TECH,SPECTROCHIM LAB,2 RUE HOUSSINIERE,F-44072 NANTES 03,FRANCE

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1994年 / 318卷

关键词：

D O I：

10.1016/0022-2860(93)07894-3

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 practical method of dipole moment calculation of molecules with charged atoms is presented. The method is a combination of the classical bond moments additivity method and of electrostatic calculations taking into account interactions between charges and polarizable atoms. The method is tested successfully on simple zwitterionic species and then applied to molecules with mesomeric forms. The conjugation effects are well represented by the method which gives reasonable values for the corresponding mesomeric moments and complementary information on the percentages of the mesomeric forms.

引用

页码：211 / 216

页数：6

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