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Tetrahydrofuran in TiCl4/THF/MgCl2: a Non-Innocent Ligand for Supported Ziegler–Natta Polymerization Catalysts

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journal contribution
posted on 2013-01-04, 00:00 authored by Etienne Grau, Anne Lesage, Sébastien Norsic, Christophe Copéret, Vincent Monteil, Philippe Sautet
While Ziegler–Natta (ZN) polymerization is one of the most important catalytic industrial processes, the atomic-scale nature of the catalytically active surface species remains unknown. Coupling high-resolution solid-state NMR spectroscopy with periodic density functional theory (DFT) calculations, we demonstrate that the major surface species in the ZN precatalyst corresponds to an alkoxy Ti­(IV) surface species, which probably results from the ring-opening of tetrahydrofuran (THF) on a cationic Ti­(IV) species.