Ab initio quantum-chemical study of the mechanism of methoxide ion formation in MOH/DMSO/CH3OH systems (M = Li, Na, K)

被引：0

作者：

E. Yu. Larionova

N. M. Vitkovksaya

V. B. Kobychev

N. B. Caempf

B. A. Trofimov

机构：

[1] Irkutsk State University,A. E. Favorskii Institute of Chemistry, Siberian Division

[2] Russian Academy of Sciences,undefined

来源：

Journal of Structural Chemistry | 2008年 / 49卷

关键词：

methoxide ion; vinylation; mechanism; quantum-chemical calculations;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The profile of the reaction CH3OH + MOH → CH3OM + H2O in the presence of an alkali (MOH, M = Li, Na, K) was investigated by the ab initio quantum-chemical method for the gas phase (with allowance for the solvent) within the continuum model. The proton transfer and the formation of the alkaline methoxide molecule in MOH/DMSO/CH3OH systems (M = Li, Na, K) in the alkali-methanol pre-reaction complexes can take place without their preliminary dissociation and are barrier-free reactions.

引用

页码：595 / 599

页数：4

共 42 条

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