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Issue 41, 2018
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Theoretical insight on ethylene polymerization catalyzed by carborane-containing metal complexes: the role of carborane

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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.

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

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Publication details

The article was received on 27 Aug 2018, accepted on 18 Sep 2018 and first published on 19 Sep 2018


Article type: Communication
DOI: 10.1039/C8DT03483D
Citation: Dalton Trans., 2018,47, 14421-14425

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

    N. Ma, C. Wei, S. Li and G. Zhang, Dalton Trans., 2018, 47, 14421
    DOI: 10.1039/C8DT03483D

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