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dc.contributor.authorPoater, Albert
dc.contributor.authorFalivene, Laura
dc.contributor.authorCavallo, Luigi
dc.contributor.authorLlobet, Antoni A.
dc.contributor.authorRodríguez, Montserrat Carmen Ríos
dc.contributor.authorRomero, Isabel
dc.contributor.authorSolà, Miquel
dc.date.accessioned2015-08-03T11:12:13Z
dc.date.available2015-08-03T11:12:13Z
dc.date.issued2013-07
dc.identifier.citationPoater, A., Falivene, L., Cavallo, L., Llobet, A., Rodríguez, M., Romero, I., & Solà, M. (2013). Simple and cheap steric and electronic characterization of the reactivity of Ru(II) complexes containing oxazoline ligands as epoxidation catalysts. Chemical Physics Letters, 577, 142–146. doi:10.1016/j.cplett.2013.05.032
dc.identifier.issn00092614
dc.identifier.doi10.1016/j.cplett.2013.05.032
dc.identifier.urihttp://hdl.handle.net/10754/562839
dc.description.abstractThe reactivity of a new family of complexes with general formula [Ru IV(T)(R-D)(O)]2+ (T = trispyrazolylmethane (tpm); D = N-(1-hydroxy-3-methylbutan-(2S)-(-)-2-yl)-(4S)-(-)-4-isopropyl-4, 5-dihydrooxazole-2-carbimidate, R = Bz (1); iPr (2)) has been analyzed. There is a significant difference in regioselectivity between the two catalysts in the epoxidation of 4-vinylcyclohexene; 1 leads to the regioselective oxidation at the ring alkene position, whereas 2 leads to the oxidation at the terminal position. Although computational calculations indicate small energy differences, both the geometry through steric maps and the electronic parameters of the reactants via conceptual DFT, or charges via NPA, explain the reactivity differences found for the catalysts depending on the substituents of the oxazoline ligands. © 2013 Elsevier B.V. All rights reserved.
dc.description.sponsorshipWe acknowledge financial support from the MICINN of Spain (CTQ2007-60476/PPQ to I. R and M. R. and CTQ2011-23156/BQU to M. S.), the DIUE of the Generalitat de Catalunya (projects 2009SGR637 and Xarxa de Referencia en Quimica Teorica i Computacional), and the European Fund for Regional Development fund for the grant UNGI08-4E-003. M. S. is also grateful to the DIUE of the Generalitat de Catalunya for financial help through the ICREA Academia 2009 prize for excellence in research. A. P. thanks MICINN for a Ramon y Cajal contract (RYC-2009-05226), European Commission for a Career Integration Grant (CIG09-GA-2011-293900), and Generalitat de Catalunya (2012BE100824). Johnson & Matthey LTD are acknowledged for a RuCl<INF>3</INF>center dot nH<INF>2</INF>O loan. We also thank Centre de Supercomputacio de Catalunya (CESCA) for partial funding of computer time. The authors are extremely thankful for the helpful comments and assistance of Dr. Francesco Ragone.
dc.publisherElsevier BV
dc.titleSimple and cheap steric and electronic characterization of the reactivity of Ru(II) complexes containing oxazoline ligands as epoxidation catalysts
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalChemical Physics Letters
dc.contributor.institutionDepartament de Química, Institut de Química Computacional i Catàlisi (IQCC), Universitat de Girona, E-17071 Girona, Spain
dc.contributor.institutionCatalan Institute for Water Research (ICRA), H2O Building, University of Girona, Emili Grahit 101, E-17003 Girona, Spain
dc.contributor.institutionDepartment of Chemistry and Biology, University of Salerno, Via Ponte don Melillo, Fisciano I-84084, Italy
dc.contributor.institutionDepartament de Química, Universitat Autònoma de Barcelona, Cerdanyola del Vallès, E-08193 Barcelona, Spain
dc.contributor.institutionInstitute of Chemical Research of Catalonia (ICIQ), Av. Països Catalans 16, E-43007 Tarragona, Spain
kaust.personCavallo, Luigi


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