QUANTUM MOLECULAR STUDY OF SULFUR MUSTARD

被引：10

作者：

BROCH, H

VIANI, R

VASILESCU, D

机构：

[1] Laboratoire de Biophysique, Université de Nice-Sophia Antipolis, Faculté Des Sciences, Nice

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1992年 / 43卷 / 04期

关键词：

D O I：

10.1002/qua.560430405

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：

The sulfur mustard, HD, a chemical warfare agent, has been studied by ab initio quantum molecular computations (HF/6-31G* and 6-31G) on its various forms (neutral, ethylene sulfonium, and free carbonium ions). The geometries of these molecules have been completely optimized and the minimal energy conformations determined with their associated charge distributions. We discuss these results on electrostatic properties with respect to the mechanism of DNA alkylation by HD and compare them with our previous study of the nitrogen mustard mechlorethamine.

引用

页码：511 / 529

页数：19

共 18 条

[1] KINETICS OF HYDROLYSIS AND DISPLACEMENT REACTIONS OF BETA,BETA-'-DICHLORODIETHYL SULFIDE (MUSTARD GAS) AND OF BETA-CHLORO-BETA-'-HYDROXYDIETHYL SULFIDE (MUSTARD CHLOROHYDRIN) [J].