Understanding the Acetalization Reaction Based on its Reaction Path Network

Abstract

We have theoretically investigated the mechanism of the acetalization reaction of acetaldehyde using the artificial force induced reaction (AFIR) method and the rate constant matrix contraction (RCMC) method. A systematic search for reaction paths by the AFIR method resulted in a reaction path network including 162 local minima and 599 transition states. By applying the RCMC method to the network, the time hierarchy of the network was revealed. Using the network and the RCMC method, the overall rate constants and the equilibrium constant including conformational entropy contributions were evaluated. The discussion demonstrates how multicomponent reactions that proceed through multiple steps are understood from their reaction path networks.