Quantum-chemical calculation of hydrogen chloride - Grignard reagent complexes

被引：0
|
作者：
Babkin, VA [1 ]
Zaikov, GE
Minsker, KS
Sangalov, YA
Fedunov, RG
机构：
[1] NN Semenov Chem Phys Inst, Moscow 117977, Russia
[2] Bashkir State Univ, Ufa 450074, Russia
来源：
CHEMICAL PHYSICS REPORTS | 1997年 / 16卷 / 10期
关键词：
D O I：
暂无
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
The classical semi-empirical quantum-chemical CNDO/2 method with Santri-Pople-Segal parametrization is employed to calculate parameters of HCl-Grignard reagent complexes. Calculated are the electron structures and geometries of these complexes. Proton abstraction from RnMgCl2-n complexes is shown to be energetically favorable, irrespective of the ligand surroundings of the Mg atom. The complexes are prone to self-ionization and capable of initiating electrophilic processes. They exhibit high reactivity in these reactions but poor selectivity.
引用
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页码：1815 / 1821
页数：7
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