Аннотация: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.
