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 language | English (US) |
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Pages (from-to) | 7797-7800 |
Number of pages | 4 |
Journal | Journal of the American Chemical Society |
Volume | 116 |
Issue number | 17 |
DOIs | |
State | Published - Aug 1 1994 |