Modelling the reaction OH-+ CO2→ HCO-3in the gas phase and in aqueous solution: a combined density functional continuum approach
- 10 October 1994
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 83 (2) , 327-333
- https://doi.org/10.1080/00268979400101281
Abstract
Density functional theory methods combined with continuum models of solvation are used to predict the free energy profile of the reaction OH- + CO2 → HCO- 3 in aqueous solution. A barrier to the reaction is predicted with a height in good agreement with experiment, in contrast to the gas phase situation. The strategy used here may thus be of value in modelling complex reactions in the condensed phase.Keywords
This publication has 36 references indexed in Scilit:
- Density functional transition states of organic and organometallic reactionsThe Journal of Chemical Physics, 1994
- The performance of a family of density functional methodsThe Journal of Chemical Physics, 1993
- Ab initio study of Diels-Alder reactions of cyclopentadiene with ethylene, isoprene, cyclopentadiene, acrylonitrile, and methyl vinyl ketoneJournal of the American Chemical Society, 1993
- Tautomeric equilibria in 3- and 5-hydroxyisoxazole in the gas phase and in aqueous solution: a test of molecular dynamics and continuum models of solvationJournal of the Chemical Society, Perkin Transactions 2, 1992
- Nonexistence of dianionic pentacovalent intermediates in an ab initio study of the base-catalyzed hydrolysis of ethylene phosphateJournal of the American Chemical Society, 1990
- Ionization potentials and electron affinities in aqueous solutionJournal of the American Chemical Society, 1986
- Theoretical study of the uncatalyzed hydration of carbon dioxide in the gas phaseJournal of the American Chemical Society, 1986
- STRUCTURE AND CATALYSIS OF ENZYMESAnnual Review of Biochemistry, 1983
- Proton Transfer in the Catalytic Mechanism of Carbonic AnhydraseCritical Reviews in Biochemistry, 1983
- The kinetics of combination of carbon dioxide with hydroxide ionsTransactions of the Faraday Society, 1956