The performance of density functional theory in reproducing some of the main interactions occurring in MgCl2-supported Ziegler-Natta catalytic systems is assessed. Eight model systems, representatives of key interactions occurring in Ziegler-Natta catalysts, are selected. Fifteen density functionals are tested in combination with two different basis sets, namely, TZVP and cc-pVTZ. As a general result, we found that the best performances are achieved by the PBEh1PBE hybrid generalized gradient approximation (GGA) functional, but also the cheaper PBEh GGA functional gives rather good results. The failure of the popular B3LYP and BP86 functionals is noticeable. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
Acknowledgements: L.C. thanks LyondellBasell for continuous financial support. This work is part of the Research Programme of the Dutch Polymer Institute, Eindhoven, The Netherlands, Project #707 SD-ZN. We thank Dr. Betty Coussens for useful discussions.
ASJC Scopus subject areas
- Materials Chemistry
- Organic Chemistry
- Polymers and Plastics
- Physical and Theoretical Chemistry
- Condensed Matter Physics