The treatment of the alumina-supported [Zr(CH2tBu)4], [(AlsO)2Zr(CH2fBu)+(tBuCH 2)Als-], where Als stands for surface aluminum atoms, by H2 yields a mixture of alumina-supported zirconium hydride species, [(AlsO)2Zr(H)(μ-H)Al VI] and [(AlsO)2Zr(H)(μ-R)AlVI], along with cationic [(AlsO)2Zr(H)]+ in the vicinity of anionic tetrahedral aluminum hydrides [AlIV-H -] according to mass balance analysis, reactivity studies, IR spectroscopy, and periodic calculations. Initial and final selectivities in the hydrogenolysis of alkanes as well as DFT calculations show that β-alkyl transfer is the key carbon-carbon cleavage step.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Organic Chemistry
- Inorganic Chemistry