title: Computational insights on the mechanism of the catalytic hydrogenation with BINAP-diamine-Ru complexes: the role of base and origin of selectivity.
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.
authors.affiliation: Dpto. De Química Orgánica, Universidade de Vigo, Lagoas-Marcosende s/n 36310, Vigo, Spain.
authors.forename: Olalla Nieto
authors.initials: ON
authors.lastname: Faza
authors.forename: Israel
authors.initials: I
authors.lastname: Fernández
authors.forename: Carlos Silva
authors.initials: CS
authors.lastname: López