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

Research output: Contribution to journalArticlepeer-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 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.

Original languageEnglish (US)
Pages (from-to)7797-7800
Number of pages4
JournalJournal of the American Chemical Society
Volume116
Issue number17
DOIs
StatePublished - Aug 1 1994

Fingerprint Dive into the research topics of 'Modeling Transition State Solvation at the Single-Molecule Level: Test of Correlated ab Initio Predictions against Experiment for the Gas-Phase S<sub>n</sub>2 Reaction of Microhydrated Fluoride with Methyl Chloride'. Together they form a unique fingerprint.

Cite this