Chelate Complex Ni(S2C2H2)2 as a Molecular Model of the Hydrodesulfurization Active Center
Reaction Kinetics and Catalysis Letters
, E-ISSN: 1588-2837
||Ab initio calculations, Hydrodesulfurization, Ni chelate complex
Federal Scientific Center, Boreskov Institute of Catalysis,
Novosa~oirsk 630090, Russia
Electronic states of Ni atom in a square-planar complex Ni(S2C2H2)2 and its molecular adduct with H2S were studied by means ofab initio molecular orbital calculations. H2S adsorption stabilizes the Ni(IV) state (d6) in the complex with the Ni atom shifted from the plane by 0.35 Å.