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Experimental and simulation studies of the OH  –  (H 2 O) + CH 3 I reaction give temperature dependent rate constants which are in excellent agreement. Though there are statistical uncertainties, there is an apparent small decrease in the rate constant as the temperature is increased from − 60 to 125 ℃, and for this temperature range the rate constant is ∼ 1.6 times smaller than that for the unsolvated reactants OH  –   + CH 3 I. Previous work [J. Phys. Chem. A  117  (2013) 14019] for the unsolvated reaction found that the S  N  2 and proton transfer pathways, forming CH 3 OH + I  –   and CH 2 I  –   + H 2 O, have nearly equal probabilities. However, for the microsolvated OH  –  (H 2 O) + CH 3 I reaction the S  N  2 pathways dominate. An important contributor to this effect is the stronger binding of H 2 O to the OH  –   reactant than to the proton transfer product CH 2 I  –  , increasing the barrier for the proton transfer pathway. The effect of microsolvation on the rate constant for the OH  –  (H 2 O) 0,1  + CH 3 I reactions agrees with previous experimental studies for X  –  (H 2 O) 0,1  + CH 3 Y reactions. The simulations show that there are important non-statistical attributes to the entrance- and exit-channel dynamics for the OH  –  (H 2 O) + CH 3 I reaction.

Determination of the Temperature-Dependent OH − (H 2 O) + CH 3 I Rate Constant by Experiment and Simulation

Determination of the Temperature-Dependent OH − (H 2 O) + CH 3 I Rate Constant by Experiment and Simulation