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.