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

Villani Vincenzo | Zendy; Giammarino Gaetano | Zendy

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

Author(s) -

Villani Vincenzo,

Giammarino Gaetano

Publication year - 2011

Publication title -

macromolecular theory and simulations

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.37

H-Index - 56

eISSN - 1521-3919

pISSN - 1022-1344

DOI - 10.1002/mats.201000078

Subject(s) - agostic interaction , metallocene , catalysis , titanium , ab initio , chemistry , lone pair , ab initio quantum chemistry methods , computational chemistry , fluorine , monomer , homogeneous , polymer chemistry , crystallography , metal , polymerization , organic chemistry , thermodynamics , molecule , polymer , physics

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.

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