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：
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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.
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页码：595 / 599
页数：4
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