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

dc.contributor.authorCorrea, Andrea
dc.contributor.authorBahri-Laleh, Naeimeh
dc.contributor.authorCavallo, Luigi
dc.date.accessioned2015-08-03T11:14:39Z
dc.date.available2015-08-03T11:14:39Z
dc.date.issued2013-08-08
dc.identifier.citationCorrea, A., Bahri-Laleh, N., & Cavallo, L. (2013). How Well Can DFT Reproduce Key Interactions in Ziegler-Natta Systems? Macromolecular Chemistry and Physics, 214(17), 1980–1989. doi:10.1002/macp.201300248
dc.identifier.issn10221352
dc.identifier.doi10.1002/macp.201300248
dc.identifier.urihttp://hdl.handle.net/10754/562900
dc.description.abstractThe 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.
dc.description.sponsorshipL.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.
dc.publisherWiley
dc.subjectbenchmark density
dc.subjectfunctional theory
dc.subjectpolymerization
dc.titleHow well can DFT reproduce key interactions in Ziegler-Natta systems?
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalMacromolecular Chemistry and Physics
dc.contributor.institutionDepartment of Chemistry, University of Salerno, Via Ponte don Melillo, Fisciano I-84084, Italy
dc.contributor.institutionDutch Polymer Institute, Eindhoven, Netherlands
dc.contributor.institutionIran Polymer and Petrochemical Institute (IPPI), Polymerization Engineering Department, P.O. Box 14965/115, Tehran, Iran
kaust.personCavallo, Luigi
dc.date.published-online2013-08-08
dc.date.published-print2013-09-12


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