Modeling transition state solvation at the single-molecule level. Test of correlated ab initio predictions against experiment for the gas-phase S{sub N}2 reaction of microhydrated fluoride with methyl chloride
Journal Article
·
· Journal of the American Chemical Society
- Univ. of Minnesota, Minneapolis, MN (United States)
Extended-basis-set calculations including electron correlation have been carried out on the reactants, products and saddle point of the gas-phase S{sub N}2 reaction F{sup -}(H{sub 2}O) + CH{sub 3}Cl and its deuterium substituted analogs. Transition state theory (TST) rate constants and secondary deuterium kinetic isotope effects (KIEs) are calculated for both CD{sub 3} and D{sub 2}O substitution, and the results are in excellent agreement with recent experiments. 32 refs., 2 figs., 4 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 102763
- Journal Information:
- Journal of the American Chemical Society, Vol. 116, Issue 17; Other Information: PBD: 24 Aug 1994
- Country of Publication:
- United States
- Language:
- English
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