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
收藏
页码：595 / 599
页数：4
相关论文
共 42 条
  • [1] Ab initio quantum-chemical study of the mechanism of methoxide ion formation in MOH/DMSO/CH3OH systems (M = Li, Na, K)
    Larionova, E. Yu.
    Vitkovksaya, N. M.
    Kobychev, V. B.
    Caempf, N. B.
    Trofimov, B. A.
    JOURNAL OF STRUCTURAL CHEMISTRY, 2008, 49 (04) : 595 - 599
  • [2] AB initio quantum chemical study of the reaction mechanism of ethynide ion formation in the C2H2/MOH/DMSO system (M = Li, Na, K)
    E. Yu. Larionova
    N. M. Vitkovskaya
    V. B. Kobychev
    N. V. Kaempf
    A. D. Skitnevskaya
    B. A. Trofimov
    Journal of Structural Chemistry, 2009, 50 : 27 - 33
  • [3] AB initio quantum chemical study of the reaction mechanism of ethynide ion formation in the C2H2/MOH/DMSO system (M = Li, Na, K)
    Larionova, E. Yu.
    Vitkovskaya, N. M.
    Kobychev, V. B.
    Kaempf, N. V.
    Skitnevskaya, A. D.
    Trofimov, B. A.
    JOURNAL OF STRUCTURAL CHEMISTRY, 2009, 50 (01) : 27 - 33
  • [4] An ab initio quantum chemical study of reaction mechanisms in the C2H2/CH3OH/KOH/DMSO system
    E. Yu. Larionova
    N. M. Vitkovskaya
    V. B. Kobychev
    B. A. Trofimov
    Journal of Structural Chemistry, 2010, 51 : 428 - 436
  • [5] An ab initio quantum chemical study of reaction mechanisms in the C2H2/CH3OH/KOH/DMSO system
    Larionova, E. Yu.
    Vitkovskaya, N. M.
    Kobychev, V. B.
    Trofimov, B. A.
    JOURNAL OF STRUCTURAL CHEMISTRY, 2010, 51 (03) : 428 - 436
  • [6] Experimental and ab initio study of the HO2•CH3OH complex:: Thermodynamics and kinetics of formation
    Christensen, Lance E.
    Okumura, Mitchio
    Hansen, Jaron C.
    Sander, Stanley P.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (21): : 6948 - 6959
  • [7] An ab initio study of M+(CH3OH)n clusters (M = K, Rb, Cs).: Competition between interior and surface structures
    Cabaleiro-Lago, EM
    Rodríguez-Otero, J
    JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (31): : 7195 - 7203
  • [8] Ab initio studies on MCH2(OH) and CH3OM(M=H, -, Li, Na)
    Wang, YG
    Sun, CJ
    Bian, WS
    Deng, CH
    CHEMICAL RESEARCH IN CHINESE UNIVERSITIES, 2000, 16 (02) : 136 - 140
  • [9] Ab Initio Studies on MCH2(OH) and CH3OM(M=H, -, Li, Na)
    WANG Yigui
    SUN Changjun
    BIAN Wensheng
    DENG Conghao
    Chemical Research in Chinese Universities, 2000, (02) : 136 - 140
  • [10] The study of A(CH3OH)1-6 (A = Li+, Na+) in the gas phase based on ab initio calculations, analysis of the solvation process
    García-Muruais, A
    Cabaleiro-Lago, EM
    Hermida-Ramón, JM
    Ríos, MA
    CHEMICAL PHYSICS, 2000, 254 (2-3) : 109 - 123
12345