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

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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

页码：1815 / 1821

页数：7