Inner vs Outer-sphere Ru-catalyzed Formic Acid Dehydrogenation: A Computational Study
Academic Article
Publication Date:
2013
abstract:
A detailed hybrid density functional theory (DFT) study was carried out to clarify the mechanism of Ru-catalyzed dehydrogenation of formic acid in the presence of the octahedral complexes [Ru(k4-NP3)Cl2] (1) and [Ru(k3-triphos)(MeCN)3](PF6)2 (2.PF6) [NP3 = N(CH2CH2PPh2)3, triphos = MeC(CH2PPh2)3]. It was shown that Ru-hydrido vs Ru-formato species are pivotal to bring about the efficient release of H2 and CO2 following either a metal-centered (inner sphere) or a ligand-centered (outer sphere) pathway, respectively.
Iris type:
01.01 Articolo in rivista
Keywords:
formic acid; hydrogen; ruthenium; homogeneous catalysis; polydentate phosphines
List of contributors:
Manca, Gabriele; Mellone, Irene; Rosi, Luca; Bertini, Federica; Ienco, Andrea; Gonsalvi, Luca; Peruzzini, Maurizio
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