Theoretical insight on ethylene polymerization catalyzed by carborane-containing metal complexes: the role of carborane

Abstract

In this study, density functional theory calculations have been used to investigate the decisive role that the carborane (Cab) ligand plays in ethylene polymerization catalyzed by Cab-containing metal complexes. In the catalytic process, a large amount of charge transfer (CT) from Cab to the metal centre was found to facilitate ethylene insertion. Besides this, the (Cab)B–H⋯H–C(alkyl) dihydrogen bond interaction was demonstrated to be the main factor in stabilizing the intermediates.