A theoretical study on intramolecular weak interaction of organomercury compounds

被引：2
|
作者：
Jiang, P [1 ]
Shi, J [1 ]
Sun, HW [1 ]
Yuan, MX [1 ]
Lai, CM [1 ]
机构：
[1] Nankai Univ, Dept Chem, Tianjin 300071, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 528卷
关键词：
intramolecular interaction; organomercury; molecular mechanics; semi-empirical PM3; ab initio;
D O I：
10.1016/S0166-1280(99)00479-0
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：
Twelve organomercury compounds have been studied by means of molecular mechanics MMX force field, semi-empirical PM3 method and ab initio calculations. The distance of Hg and Cl (non-bonded with Hg) in molecules cis-ClHgCHCHCl and o-CIC6H4HgCl is shorter than the sum of van der Waals radii of Hg and Cl, indicating that there is a weak intramolecular interaction between them. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：91 / 94
页数：4
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