Quantum chemical study of complexation of trimethylaluminum with chlorine-containing solvents

被引：0
|
作者：
I. V. Vakulin
A. É. Zagidullina
R. F. Talipov
O. S. Vostrikova
机构：
[1] Bashkir State University,Institute of Organic Chemistry, Ufa Scientific Center
[2] Russian Academy of Sciences,undefined
来源：
Journal of Structural Chemistry | 2006年 / 47卷
关键词：
quantum chemistry; xxx DFT calculations; trimethylaluminum; complexation with chloroalkanes;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Complexation of trimethylaluminum with chlorine-containing organic solvents has been studied in an MP2/6-31G(d, tp) approximation. Trimethylaluminum can form complexes with dichloromethane and dichloroethane. For 1:1 and 2:1 complexes, the geometrical and thermodynamic parameters have been determined. For 2:1 complexes, two orientations of trimethylaluminum relative to the chloroalkane molecule are most favorable. Thermodynamic parameters of dimerization and complexation reactions have been studied for reactions of trimethylaluminum with dichloromethane and dichloroethane. For trimethylaluminum, dimerization was found to be preferable to complexation.
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页码：1170 / 1176
页数：6
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