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    Simple and cheap steric and electronic characterization of the reactivity of Ru(II) complexes containing oxazoline ligands as epoxidation catalysts

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    Type
    Article
    Authors
    Poater, Albert cc
    Falivene, Laura cc
    Cavallo, Luigi cc
    Llobet, Antoni A.
    Rodríguez, Montserrat Carmen Ríos
    Romero, Isabel
    Solà, Miquel cc
    KAUST Department
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2013-07
    Permanent link to this record
    http://hdl.handle.net/10754/562839
    
    Metadata
    Show full item record
    Abstract
    The 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.
    Citation
    Poater, 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
    Sponsors
    We 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.
    Publisher
    Elsevier BV
    Journal
    Chemical Physics Letters
    DOI
    10.1016/j.cplett.2013.05.032
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.cplett.2013.05.032
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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