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