Inner-versus outer-sphere ru-catalyzed formic acid dehydrogenation: A computational study

Gabriele Manca, Irene Mellone, Federica Bertini, Maurizio Peruzzini, Luca Rosi, Dörthe Mellmann, Henrik Junge, Matthias Beller, Andrea Ienco, Luca Gonsalvi

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

Abstract

A detailed hybrid density functional theory study was carried out to clarify the mechanism of Ru-catalyzed dehydrogenation of formic acid in the presence of the octahedral complexes [Ru(κ4-NP 3)Cl2] (1) and [Ru(κ3-triphos)(MeCN) 3](PF6)2 (2·PF6) [NP 3 = N(CH2CH2PPh2)3, triphos = MeC(CH2PPh2)3]. It was shown that Ru-hydrido vs Ru-formato species are pivotal to bringing about the efficient release of H2 and CO2 following either a metal-centered (inner-sphere) or a ligand-centered (outer-sphere) pathway, respectively.

Original languageEnglish
Pages (from-to)7053-7064
Number of pages12
JournalOrganometallics
Volume32
Issue number23
DOIs
StatePublished - 9 Dec 2013
Externally publishedYes

Fingerprint

Dive into the research topics of 'Inner-versus outer-sphere ru-catalyzed formic acid dehydrogenation: A computational study'. Together they form a unique fingerprint.

Cite this