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Issue 39, 2013
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Computational insights on the mechanism of the catalytic hydrogenation with BINAP–diamine–Ru complexes: the role of base and origin of selectivity§

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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

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Publication details

The article was received on 01 Oct 2012, accepted on 14 Nov 2012 and first published on 15 Nov 2012


Article type: Communication
DOI: 10.1039/C2CC37165K
Chem. Commun., 2013,49, 4277-4279

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    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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