Modeling transition state solution 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

Theoretical studies help examine gas-phase S(N)2 reactions between F(-)(H2O) and CH3Cl, and the deuterium substituted analogs. Electronic structure calculations help define geometries and evaluate energies and vibrational frequencies of reactants, products and saddle points of the reactions. The data helps determine transition state theory rate constants and secondary kinetic isotope effects for CD3 and D2O substitution.