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Electronic or steric effects: Detailed DFT investigations of titanium amino based Kaminsky type olefin catalysts

preprint
submitted on 28.12.2018 and posted on 31.12.2018 by Jörg Saßmannshausen
We report detailed Density Functional Theory (DFT) investigations of a series of structurally similar titanium (IV) chelating σ-aryl catalysts. Particular attention was paid to the electronic charges of the Ti, C ipso of the substituted aryl group and the benzylic CH2 and Cipso atoms. The Bader and NBO derived charges were compared with the recently reported polymerisation results by Chan. We found a strong correlation between the relative energies of one of the computed isomers and the activity of the catalyst. Neither NBO nor Bader charges could be convincingly correlated to the observed activity.

Funding

None

History

Email Address of Submitting Author

joerg.sassmannshausen@crick.ac.uk

Institution

The Francis Crick Institute

Country

UK

ORCID For Submitting Author

0000-0002-4733-5540

Declaration of Conflict of Interest

No conflict of interests

Version Notes

28/12/2018

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