Issue 39, 2013

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.

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

Supplementary files

Article information

Article type
Communication
Submitted
01 Here 2012
Accepted
14 Du 2012
First published
15 Du 2012

Chem. Commun., 2013,49, 4277-4279

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

O. N. Faza, I. Fernández and C. S. López, Chem. Commun., 2013, 49, 4277 DOI: 10.1039/C2CC37165K

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