Insights into the decomposition of olefin metathesis precatalysts

Handle URI:
http://hdl.handle.net/10754/563587
Title:
Insights into the decomposition of olefin metathesis precatalysts
Authors:
Manzini, Simone; Poater, Albert; Nelson, David J.; Cavallo, Luigi ( 0000-0002-1398-338X ) ; Slawin, Alexandra M. Z.; Nolan, Steven P.
Abstract:
The decomposition of a series of benzylidene, methylidene, and 3-phenylindenylidene complexes has been probed in alcohol solution in the presence of base. Tricyclohexylphosphane-containing precatalysts are shown to yield [RuCl(H)(H2)(PCy3)2] in isopropyl alcohol solutions, while 3-phenylindenylidene complexes lead to η5-(3- phenyl)indenyl products. The potential-energy surfaces for the formation of the latter species have been probed using density functional theory studies. © 2014 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:
Angewandte Chemie International Edition
Issue Date:
2-Jun-2014
DOI:
10.1002/anie.201403770
Type:
Article
ISSN:
14337851
Sponsors:
Research leading to these results has received funding from the EU Seventh Framework Programme (FP7/2007-2013) under grant agreement noCP-FP 211468-2 EUMET. S.P.N. thanks the ERC for an Advanced Investigator Award "FUNCAT" and KAUST for support. S.P.N. is a Royal Society Wolfson Research Merit Award holder. L.C. thanks the HPC team of Enea for using the ENEA-GRID and the HPC facilities CRESCO in Portici (Italy) for access to remarkable computational resources. 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). We thank Umicore for gifts of materials and ligands.
Is Supplemented By:
Manzini, S., Poater, A., Nelson, D. J., Cavallo, L., Slawin, A. M. Z., & Nolan, S. P. (2014). CCDC 993125: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc12bf94; DOI:10.5517/cc12bf94; HANDLE:http://hdl.handle.net/10754/624310
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.authorManzini, Simoneen
dc.contributor.authorPoater, Alberten
dc.contributor.authorNelson, David J.en
dc.contributor.authorCavallo, Luigien
dc.contributor.authorSlawin, Alexandra M. Z.en
dc.contributor.authorNolan, Steven P.en
dc.date.accessioned2015-08-03T11:55:06Zen
dc.date.available2015-08-03T11:55:06Zen
dc.date.issued2014-06-02en
dc.identifier.issn14337851en
dc.identifier.doi10.1002/anie.201403770en
dc.identifier.urihttp://hdl.handle.net/10754/563587en
dc.description.abstractThe decomposition of a series of benzylidene, methylidene, and 3-phenylindenylidene complexes has been probed in alcohol solution in the presence of base. Tricyclohexylphosphane-containing precatalysts are shown to yield [RuCl(H)(H2)(PCy3)2] in isopropyl alcohol solutions, while 3-phenylindenylidene complexes lead to η5-(3- phenyl)indenyl products. The potential-energy surfaces for the formation of the latter species have been probed using density functional theory studies. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.en
dc.description.sponsorshipResearch leading to these results has received funding from the EU Seventh Framework Programme (FP7/2007-2013) under grant agreement noCP-FP 211468-2 EUMET. S.P.N. thanks the ERC for an Advanced Investigator Award "FUNCAT" and KAUST for support. S.P.N. is a Royal Society Wolfson Research Merit Award holder. L.C. thanks the HPC team of Enea for using the ENEA-GRID and the HPC facilities CRESCO in Portici (Italy) for access to remarkable computational resources. 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). We thank Umicore for gifts of materials and ligands.en
dc.publisherWiley-Blackwellen
dc.subjectdensity functional calculationsen
dc.subjecthydride ligandsen
dc.subjectmetathesisen
dc.subjectreaction mechanismsen
dc.subjectrutheniumen
dc.titleInsights into the decomposition of olefin metathesis precatalystsen
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical Science Programen
dc.identifier.journalAngewandte Chemie International Editionen
dc.contributor.institutionEaStCHEM School of Chemistry, University of St Andrews, North Haugh, St-Andrews-Fife-KY16-9ST, United Kingdomen
dc.contributor.institutionInstitut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, 17071 Girona, Spainen
dc.contributor.institutionCatalan Institute for Water Research (ICRA), Scientific and Technological Park of University of Girona, H2O Building, Emili Grahit 101, 17003 Girona, Spainen
kaust.authorCavallo, Luigien
dc.relation.isSupplementedByManzini, S., Poater, A., Nelson, D. J., Cavallo, L., Slawin, A. M. Z., & Nolan, S. P. (2014). CCDC 993125: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc12bf94en
dc.relation.isSupplementedByDOI:10.5517/cc12bf94en
dc.relation.isSupplementedByHANDLE:http://hdl.handle.net/10754/624310en
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