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cis/trans Coordination in Olefin Metathesis by Static and Molecular Dynamic DFT Calculations

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Chemistry of Heterocyclic Compounds Aims and scope

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.

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L. Cavallo thanks the INSTM (CINECA Grant) for financial support. A. Poater thanks the Spanish MINECO for a Ramón y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900).

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Authors and Affiliations

  1. Institut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona, Campus de Montilivi, E-17071, Girona, Spain

    A. Poater

  2. King Abdullah University of Science and Technology (KAUST), Physical Sciences and Engineering, Kaust Catalysis Center, Thuwal, 23955-6900, Saudi Arabia

    A. Poater & L. Cavallo

  3. Modeling Lab for Nanostructures and Catalysis (MolNaC), Dipartimento di Chimica e Biologia, Università di Salerno, Via Ponte don Melillo, Fisciano, (SA), I-84084, Italy

    A. Correa

  4. Institute for Chemistry and Technology of Materials, Graz University of Technology, Stremayrgasse 9, A-8010, Graz, Austria

    E. Pump

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  1. A. Poater
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  2. A. Correa
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  3. E. Pump
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  4. L. Cavallo
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Correspondence to A. Poater.

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Published in Khimiya Geterotsiklicheskikh Soedinenii, No. 3, pp. 424-430, 2014.

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Poater, A., Correa, A., Pump, E. et al. cis/trans Coordination in Olefin Metathesis by Static and Molecular Dynamic DFT Calculations . Chem Heterocycl Comp 50, 389–395 (2014). https://doi.org/10.1007/s10593-014-1491-6

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  • DOI: https://doi.org/10.1007/s10593-014-1491-6

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