L. Yu. Ustynyuk, Yu. A. Ustynyuk, V. V. Lunin, “DFT study of new binuclear zirconium(IV) hydride complexes as prospective catalysts for alkane hydrogenolysis under mild conditions”, Mendeleev Commun., 2010, Volume 20, Issue 6,Pages <nobr>337

This article is cited in 3 papers

DFT study of new binuclear zirconium(IV) hydride complexes as prospective catalysts for alkane hydrogenolysis under mild conditions

L. Yu. Ustynyuk, Yu. A. Ustynyuk, V. V. Lunin

Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation

Abstract: The results of DFT study of the reaction between binuclear Zr^IV hydride complex (≡SiO)₂(H)Zr(H)2Zr(H)(OSi≡)₂ and propane show that centres of this type would be more prospective catalysts for alkane hydrogenolysis under mild conditions (T<450K, P ∼ 1 atm) than previously studied mononuclear Zr^IV complexes.

Keywords: Zr hydrides, silica surface, alkane hydrogenolysis, quantum chemical calculations, DFT.

Language: English

DOI: 10.1016/j.mencom.2010.11.012