Computational insights on the mechanism of the catalytic hydrogenation with BINAP-diamine-Ru complexes: the role of base and origin of selectivity

Chem Commun (Camb). 2013 May 14;49(39):4277-9. doi: 10.1039/c2cc37165k. Epub 2012 Nov 27.

Abstract

In this work we show that a base is needed to generate the active catalyst through any of three different paths close in energy. The facial differentiation arises from steric interactions that induce a very asynchronous, non-pericyclic disfavored transition state. Catalyst regeneration takes place through two steps that avoid a forbidden pericyclic mechanism.