How well can DFT reproduce key interactions in Ziegler-Natta systems?

Andrea Correa, Naeimeh Bahri-Laleh, Luigi Cavallo

Research output: Contribution to journalArticlepeer-review

35 Scopus citations

Abstract

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.
Original languageEnglish (US)
Pages (from-to)1980-1989
Number of pages10
JournalMacromolecular Chemistry and Physics
Volume214
Issue number17
DOIs
StatePublished - Aug 8 2013

ASJC Scopus subject areas

  • Materials Chemistry
  • Organic Chemistry
  • Polymers and Plastics
  • Physical and Theoretical Chemistry
  • Condensed Matter Physics

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