Abstract
Anharmonic downward distortion (ADD) of potential energy surfaces (PES) indicates the direction of reaction routes, and the ADD-following on PES has made it possible to perform global reaction route mapping (GRRM) of a given chemical formula. The GRRM method based on the ADD-following can be applied to real processes of catalytic reactions to elucidate the reaction mechanisms. A systematic analysis of a RuHCl–BINAP-catalyzed asymmetric hydrogenation reaction has given an insight into the role of important adsorption structures and the chirality determining transition state among numerous candidates. Computed reaction profiles for the total catalytic cycles with and without protonation demonstrated significance of the protonation for both high enantioselectivity and high catalytic-activity.
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