NDLI: Two-dimensional free-energy surface on the exchange reaction of alkyl chloride/chloride using the QM/MM-MC method

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Ohisa, Masayuki Yamataka, Hiroshi Dupuis, Michel Aida, Misako
Description	Country affiliation: Japan Author Affiliation: Ohisa M ( Center for Quantum Life Sciences, and Department of Chemistry, Graduate School of Science, Hiroshima University, Higashi-Hiroshima, Hiroshima, 739-8526, Japan.)
Abstract	Two-dimensional free-energy surfaces are calculated for alkyl chloride/chloride exchange/inversion reactions: $Cl^{−}$ + RCl (R = Me and t-Bu) surrounded by one hundred H $_{2}O$ molecules as a model of solvent . The methodology of free-energy calculation by perturbation theory based on a mixed-Hamiltonian model (QM/MM) combined with Monte Carlo sampling of the solvent configurations was used to obtain the changes in solvation free energy. We devised a special procedure to analyze the two-dimensional free-energy surfaces to gain unique insight into the differences in the reaction mechanisms between the two systems. The inversion reaction path for R = t-Bu on the free-energy surface is found to proceed in an asynchronous way within a concerted framework via the ion-pair region. This is in contrast to the R = Me system that proceeds as a typical $S_{N}2$ reaction.
File Format	HTM / HTML
ISSN	14639076
Issue Number	6
Volume Number	10
e-ISSN	14639084
Journal	Physical Chemistry Chemical Physics
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2008-02-14
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Discipline Physics Discipline Biophysics Discipline Chemistry Chlorides Chemistry Computer Simulation Hydrocarbons, Chlorinated Models, Chemical Quantum Theory Thermodynamics Energy Transfer Surface Properties Water Journal Article Research Support, Non-u.s. Gov't Research Support, U.s. Gov't, Non-p.h.s.
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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