AB INITIO QUANTUM-CHEMICAL STUDY OF THE MECHANISM OF METHOXIDE ION FORMATION IN МОН/dmso/СН3ОН SYSTEMS (М = Li, Na, K)
E. Y. Larionova, N. M. Vitkovksaya, V. B. Kobychev, N. B. Caempf, B. A. Trofimov
Keywords: methoxide ion, vinylation, mechanism, quantum-chemical calculations
Pages: 623-627
Abstract
The profile of the reaction СН3ОН + МОН → СН3ОМ + Н2О in the presence of an alkali (МОН, М = 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 МОН/DMSO/СН3ОН systems (М = 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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