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

Handle URI:
http://hdl.handle.net/10754/562900
Title:
How well can DFT reproduce key interactions in Ziegler-Natta systems?
Authors:
Correa, Andrea; Bahri-Laleh, Naeimeh; Cavallo, Luigi ( 0000-0002-1398-338X )
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.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division; Chemical Science Program
Publisher:
Wiley-Blackwell
Journal:
Macromolecular Chemistry and Physics
Issue Date:
8-Aug-2013
DOI:
10.1002/macp.201300248
Type:
Article
ISSN:
10221352
Sponsors:
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.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorCorrea, Andreaen
dc.contributor.authorBahri-Laleh, Naeimehen
dc.contributor.authorCavallo, Luigien
dc.date.accessioned2015-08-03T11:14:39Zen
dc.date.available2015-08-03T11:14:39Zen
dc.date.issued2013-08-08en
dc.identifier.issn10221352en
dc.identifier.doi10.1002/macp.201300248en
dc.identifier.urihttp://hdl.handle.net/10754/562900en
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.en
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.en
dc.publisherWiley-Blackwellen
dc.subjectbenchmark densityen
dc.subjectfunctional theoryen
dc.subjectpolymerizationen
dc.titleHow well can DFT reproduce key interactions in Ziegler-Natta systems?en
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical Science Programen
dc.identifier.journalMacromolecular Chemistry and Physicsen
dc.contributor.institutionDepartment of Chemistry, University of Salerno, Via Ponte don Melillo, Fisciano I-84084, Italyen
dc.contributor.institutionDutch Polymer Institute, Eindhoven, Netherlandsen
dc.contributor.institutionIran Polymer and Petrochemical Institute (IPPI), Polymerization Engineering Department, P.O. Box 14965/115, Tehran, Iranen
kaust.authorCavallo, Luigien
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