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.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
B. A. Trofimov, Current Org. Chem., 6, No. 13, 1121–1162 (2002).
B. A. Trofimov, Modern Problems in Organic Chemistry [in Russian], issue 14, St. Petersburg, 131–175 (2004).
V. B. Kobychev, J. Struct. Chem., 45, No. 1, 20–27 (2004).
V. B. Kobychev, Extended Abstract of the Doctoral Dissertation, Irkutsk (2004).
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, et al., J. Comput. Chem., 14, 1347–1363 (1993).
M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian-98, Revision A.6, Gaussian, Inc., Pittsburgh PA (1998).
C. Gonzalez and H. B. Schlegel, J. Phys. Chem., 94, 5523–5527 (1990).
L. Onsager, J. Am. Chem. Soc., 58, 1486–1493 (1936).
J. G. Kirkwood, J. Chem. Phys., 2, 351–361 (1934).
O. Tapia and O. Goscinski, Mol. Phys., 29, 1653–1661 (1975).
A. D. Becke, J. Chem. Phys., 98, 5648–5652 (1993).
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785–789 (1988).
J. Tomasi, B. Mennucci, and E. Cancès, J. Mol. Struct. (THEOCHEM), 464, 211–226 (1999).
G. I. Almerindo, D. W. Tondo, and J. R. Pliego, Jr., J. Phys. Chem. A, 108, 166–171 (2004).
V. Barone, M. Cossi, and J. Tomasi, J. Chem. Phys., 107, 3210–3221 (1997).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text Copyright © 2008 by E. Yu. Larionova, N. M. Vitkovksaya, V. B. Kobychev, N. B. Caempf, and B. A. Trofimov
__________
Translated from Zhurnal Strukturnoi Khimii, Vol. 49, No. 4, pp. 623–627, July–August, 2008.
Rights and permissions
About this article
Cite this article
Larionova, E.Y., Vitkovksaya, N.M., Kobychev, V.B. et al. Ab initio quantum-chemical study of the mechanism of methoxide ion formation in MOH/DMSO/CH3OH systems (M = Li, Na, K). J Struct Chem 49, 595–599 (2008). https://doi.org/10.1007/s10947-008-0082-8
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10947-008-0082-8