Abstract
Abstract Ab initio direct-MD simulations and combined QM/MM computations are the theoretical methods that are expected to play an important role in the study of organic reaction mechanisms in the near future. This account reviews recent achievements with these methods in mechanistic studies of organic reactions. In particular the focus is placed on proton transfer, SN1, SN2, and SN2/ET borderline reactions as illustrative examples. The direct-MD simulations revealed the importance of dynamics in controlling the reaction path, which can often be different from the minimum energy path on the potential energy surface. It was also demonstrated that the QM/MM computations could be a promising method to analyze reactions in solution.
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