Modeling Transition State Solvation at the Single-Molecule Level: Test of Correlated ab Initio Predictions against Experiment for the Gas-Phase Sn2 Reaction of Microhydrated Fluoride with Methyl Chloride

Wei Ping Hu; Donald G. Truhlar

doi:10.1021/ja00096a041

Modeling Transition State Solvation at the Single-Molecule Level: Test of Correlated ab Initio Predictions against Experiment for the Gas-Phase S_n2 Reaction of Microhydrated Fluoride with Methyl Chloride

Wei Ping Hu, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

93 Scopus citations

Abstract

Extended-basis-set calculations including electron correlation have been carried out on the reactants, products, and saddle point of the gas-phase S_n2 reaction F^-(H₂O) + CH₃Cl and its deuterium substituted analogs. Transition state theory (TST) rate constants and secondary deuterium kinetic isotope effects (KIEs) are calculated for both CD₃ and D₂O substitution, and the results are in excellent agreement with recent experiments.

Original language	English (US)
Pages (from-to)	7797-7800
Number of pages	4
Journal	Journal of the American Chemical Society
Volume	116
Issue number	17
DOIs	https://doi.org/10.1021/ja00096a041
State	Published - Aug 1 1994

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Modeling Transition State Solvation at the Single-Molecule Level : Test of Correlated ab Initio Predictions against Experiment for the Gas-Phase S_n2 Reaction of Microhydrated Fluoride with Methyl Chloride. / Hu, Wei Ping; Truhlar, Donald G.

In: Journal of the American Chemical Society, Vol. 116, No. 17, 01.08.1994, p. 7797-7800.

Research output: Contribution to journal › Article › peer-review

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abstract = "Extended-basis-set calculations including electron correlation have been carried out on the reactants, products, and saddle point of the gas-phase Sn2 reaction F-(H2O) + CH3Cl and its deuterium substituted analogs. Transition state theory (TST) rate constants and secondary deuterium kinetic isotope effects (KIEs) are calculated for both CD3 and D2O substitution, and the results are in excellent agreement with recent experiments.",

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