A molecular dynamics study of intramolecular proton transfer reaction of XXXX in solution based upon a mixed quantum-classical approximation. II. Proton transfer reaction in non-polar solvent.

@entity1234 @entity70958 @entity74
The intramolecular proton transfer reaction of @entity1234 in neon solvent has been investigated by mixed @entity74 ( @entity74 ) calculations and @entity74 ( @entity74 ) calculations. Comparing these calculated results with those for @entity1234 in water reported in Part I [A. Yamada, H. Kojima, and S. Okazaki, J. Chem. Phys. 141, 084509 (2014)], the solvent dependence of the reaction rate, the reaction mechanism involved, and the quantum effect therein have been investigated. With @entity74 , the reaction rate in weakly interacting @entity70958 is lower than that in strongly interacting water. However, with @entity74 , the order of the reaction rates is reversed. To investigate the mechanisms in detail, the reactions were categorized into three mechanisms: tunneling, thermal activation, and barrier vanishing. Then, the quantum and solvent effects were analyzed from the viewpoint of the reaction mechanism focusing on the shape of potential energy curve and its fluctuations. The higher reaction rate that was found for neon in @entity74 compared with that found for water solvent arises from the tunneling reactions because of the nearly symmetric double-well shape of the potential curve in neon. The thermal activation and barrier vanishing reactions were also accelerated by the zero-point energy. The number of reactions based on these two mechanisms in water was greater than that in neon in both @entity74 and @entity74 because these reactions are dominated by the strength of solute-solvent interactions.
