Fluorine Interactions in a Post‐Metallocene Titanium Catalyst: An ab initio Study

Abstract

Abstract The stability of weak fluorine bonds in homogeneous catalyst is studied at the ab initio level for an arylpyridine post‐metallocene complex. The Ti···F···H β interaction scheme, involving the agostic bond with titanium and the H‐bond with an H β in the growing chain, is found to be the the most stable one. A possible optimal overlap involving the fluorine lone pairs is proposed. This three‐center interaction could play a role in the inhibition of H β transfer to the metal or to the monomer in the termination reactions. magnified image