The right computational recipe for olefin metathesis with ru-based catalysts: The whole mechanism of ring-closing olefin metathesis

Handle URI:
http://hdl.handle.net/10754/563798
Title:
The right computational recipe for olefin metathesis with ru-based catalysts: The whole mechanism of ring-closing olefin metathesis
Authors:
Poater, Albert; Pump, Eva ( 0000-0003-2810-2546 ) ; Vummaleti, Sai V. C. ( 0000-0001-7276-2475 ) ; Cavallo, Luigi ( 0000-0002-1398-338X )
Abstract:
The initiation mechanism of ruthenium methylidene complexes was studied detailing mechanistic insights of all involved reaction steps within a classical olefin metathesis pathway. Computational studies reached a good agreement with the rarely available experimental data and even enabled to complement them. As a result, a highly accurate computational and rather cheap recipe is presented; M06/TZVP//BP86/SVP (PCM, P = 1354 atm).
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division; Chemical Science Program
Publisher:
American Chemical Society (ACS)
Journal:
Journal of Chemical Theory and Computation
Issue Date:
14-Oct-2014
DOI:
10.1021/ct5003863
Type:
Article
ISSN:
15499618
Sponsors:
A.P. 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). E.P. gratefully acknowledges the receipt of the "Chemical Monthly Fellowship" financed by Springer Verlag, the Austrian Academy of Sciences (OAW), and the Gesellschaft Osterreichischer Chemiker (GOCH).
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.authorPump, Evaen
dc.contributor.authorVummaleti, Sai V. C.en
dc.contributor.authorCavallo, Luigien
dc.date.accessioned2015-08-03T12:10:29Zen
dc.date.available2015-08-03T12:10:29Zen
dc.date.issued2014-10-14en
dc.identifier.issn15499618en
dc.identifier.doi10.1021/ct5003863en
dc.identifier.urihttp://hdl.handle.net/10754/563798en
dc.description.abstractThe initiation mechanism of ruthenium methylidene complexes was studied detailing mechanistic insights of all involved reaction steps within a classical olefin metathesis pathway. Computational studies reached a good agreement with the rarely available experimental data and even enabled to complement them. As a result, a highly accurate computational and rather cheap recipe is presented; M06/TZVP//BP86/SVP (PCM, P = 1354 atm).en
dc.description.sponsorshipA.P. 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). E.P. gratefully acknowledges the receipt of the "Chemical Monthly Fellowship" financed by Springer Verlag, the Austrian Academy of Sciences (OAW), and the Gesellschaft Osterreichischer Chemiker (GOCH).en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleThe right computational recipe for olefin metathesis with ru-based catalysts: The whole mechanism of ring-closing olefin metathesisen
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical Science Programen
dc.identifier.journalJournal of Chemical Theory and Computationen
dc.contributor.institutionInstitut de Química Computacional i Catálisi, Departament de Química, Universitat de GironaGirona, Catalonia, Spainen
dc.contributor.institutionInstitute for Chemistry and Technology of Materials, Graz University of Technology, Stremayrgasse 9Graz, Austriaen
dc.contributor.institutionDipartimento di Chimica e Biologia, Universitá di Salerno, Via Ponte don MelilloFisciano (SA), Italyen
kaust.authorVummaleti, Sai V. C.en
kaust.authorCavallo, Luigien
kaust.authorPump, Evaen
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