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ЖУРНАЛЫ // Mendeleev Communications // Архив

Mendeleev Commun., 2010, том 20, выпуск 6, страницы 337–339 (Mi mendc3085)

Эта публикация цитируется в 3 статьях

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

Аннотация: The results of DFT study of the reaction between binuclear ZrIV 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 ZrIV complexes.

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

Язык публикации: английский

DOI: 10.1016/j.mencom.2010.11.012



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