Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations

Handle URI:
http://hdl.handle.net/10754/563558
Title:
Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations
Authors:
Poater, Albert; Correa, Andrea; Pump, Eva; Cavallo, Luigi ( 0000-0002-1398-338X )
Abstract:
In regard to [(N-heterocyclic carbene)Ru]-based catalysts, it is still a matter of debate if the substrate binding is preferentially cis or trans to the N-heterocyclic carbene ligand. By means of static and molecular dynamic DFT calculations, a simple olefin, like ethylene, is shown to be prone to the trans binding. Bearing in mind the higher reactivity of trans isomers in olefin metathesis, this insight helps to construct small alkene substrates with increased reactivity. © 2014 Springer Science+Business Media New York.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division; Chemical Science Program
Publisher:
Springer Science + Business Media
Journal:
Chemistry of Heterocyclic Compounds
Issue Date:
25-May-2014
DOI:
10.1007/s10593-014-1491-6
Type:
Article
ISSN:
00093122
Sponsors:
L. Cavallo thanks the INSTM (CINECA Grant) for financial support. A. Poater thanks the Spanish MINECO for a Ramon y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900).
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.authorPoater, Alberten
dc.contributor.authorCorrea, Andreaen
dc.contributor.authorPump, Evaen
dc.contributor.authorCavallo, Luigien
dc.date.accessioned2015-08-03T11:54:27Zen
dc.date.available2015-08-03T11:54:27Zen
dc.date.issued2014-05-25en
dc.identifier.issn00093122en
dc.identifier.doi10.1007/s10593-014-1491-6en
dc.identifier.urihttp://hdl.handle.net/10754/563558en
dc.description.abstractIn regard to [(N-heterocyclic carbene)Ru]-based catalysts, it is still a matter of debate if the substrate binding is preferentially cis or trans to the N-heterocyclic carbene ligand. By means of static and molecular dynamic DFT calculations, a simple olefin, like ethylene, is shown to be prone to the trans binding. Bearing in mind the higher reactivity of trans isomers in olefin metathesis, this insight helps to construct small alkene substrates with increased reactivity. © 2014 Springer Science+Business Media New York.en
dc.description.sponsorshipL. Cavallo thanks the INSTM (CINECA Grant) for financial support. A. Poater thanks the Spanish MINECO for a Ramon y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900).en
dc.publisherSpringer Science + Business Mediaen
dc.subjectcis/trans isomersen
dc.subjectGrubbs catalysten
dc.subjectN-heterocyclic carbeneen
dc.subjectolefin metathesisen
dc.subjectorganometallic chemistryen
dc.titleCis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculationsen
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical Science Programen
dc.identifier.journalChemistry of Heterocyclic Compoundsen
dc.contributor.institutionInstitut de Quimica Computacional i Catalisi, Departament de Quimica, Universitat de Girona, E-17071 Girona, Spainen
dc.contributor.institutionModeling Lab for Nanostructures and Catalysis (MolNaC), Dipartimento di Chimica e Biologia, Universita di Salerno, Via Ponte don Melillo, Fisciano (SA) I-84084, Italyen
dc.contributor.institutionInstitute for Chemistry and Technology of Materials, Graz University of Technology, Stremayrgasse 9, A-8010 Graz, Austriaen
kaust.authorCavallo, Luigien
kaust.authorPoater, Alberten
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