Theoretical analysis of the hydrogen-transfer reaction to C=N, C=C, and C≡C bonds catalyzed by shvo's ruthenium complex

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Abstract

The Shvo catalyst {[Ph4(η5-C4CO)] 2H}Ru2(CO)4H belongs to the so-called bifunctional catalysts, containing one hydride (bonded to Ru) and one proton (bonded to a ligand), which are easily transferred. The mechanism of hydrogenation of polar double bonds by Shvo's catalyst has been extensively studied; however, imine hydrogenation is still a controversial topic. The outer-sphere mechanism (without substrate coordination) and the inner-sphere mechanism (with substrate coordination) are the two main proposals. Several experimental observations account for each proposed mechanism, besides a theoretical analysis of their respective suggested mechanism. In the present work inner- and outer-sphere mechanisms for hydrogenation of C-N, C=C, and C≡C bonds are analyzed and compared by means of theoretical calculations, complementing our previous work in C=O hydrogenation. The obtained energy profiles support an outer-sphere mechanism in all the cases. © 2008 American Chemical Society.
Original languageEnglish
Pages (from-to)4854-4863
JournalOrganometallics
Volume27
Issue number19
DOIs
Publication statusPublished - 13 Oct 2008

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