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Communication
Fluorine Interactions in a Post-Metallocene Titanium Catalyst: An ab initio Study
Article first published online: 10 FEB 2011
DOI: 10.1002/mats.201000078
Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Villani, V. and Giammarino, G. (2011), Fluorine Interactions in a Post-Metallocene Titanium Catalyst: An ab initio Study. Macromol. Theory Simul., 20: 174–178. doi: 10.1002/mats.201000078
Publication History
- Issue published online: 11 MAR 2011
- Article first published online: 10 FEB 2011
- Manuscript Revised: 6 DEC 2010
- Manuscript Received: 15 OCT 2010
- Abstract
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Keywords:
- agostic interactions;
- density functional calculations;
- fluorine hydrogen-bonds;
- post-metallocene catalysts
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···Hβ interaction scheme, involving the agostic bond with titanium and the H-bond with an Hβ 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 Hβ transfer to the metal or to the monomer in the termination reactions.