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- Title
Ab initio quantum-chemical study of the mechanism of methoxide ion formation in MOH/DMSO/CH<sub>3</sub>OH systems (M = Li, Na, K).
- Authors
Larionova, E. Yu.; Vitkovksaya, N. M.; Kobychev, V. B.; Caempf, N. B.; Trofimov, B. A.
- Abstract
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.
- Subjects
MOLECULES; SOLVENTS; CHEMICAL reactions; PHYSICAL &; theoretical chemistry; PROTON transfer reactions; CHARGE transfer
- Publication
Journal of Structural Chemistry, 2008, Vol 49, Issue 4, p595
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1007/s10947-008-0082-8