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

页码：91 / 94

页数：4

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