cs300764h_si_001.pdf (1.51 MB)
Tetrahydrofuran in TiCl4/THF/MgCl2: a Non-Innocent Ligand for Supported Ziegler–Natta Polymerization Catalysts
journal contribution
posted on 2013-01-04, 00:00 authored by Etienne Grau, Anne Lesage, Sébastien Norsic, Christophe Copéret, Vincent Monteil, Philippe SautetWhile 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.