<i>CIS/TRANS</i> COORDINATION IN OLEFIN METATHESIS BY STATIC AND MOLECULAR DYNAMIC DFT CALCULATIONS

Authors

  • A. Poater Institut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona, Campus de Montilivi, E-17071 Girona, Spain King Abdullah University of Science and Technology (KAUST), Physical Sciences and Engineering, Kaust Catalysis Center, Thuwal 23955-6900, Saudi Arabia
  • A. Correa Modeling Lab for Nanostructures and Catalysis (MolNaC), Dipartimento di Chimica e Biologia, Università di Salerno, Via Ponte don Melillo, Fisciano (SA) I-84084, Italy
  • E. Pump Institute for Chemistry and Technology of Materials, Graz University of Technology, Stremayrgasse 9, A-8010 Graz, Austria
  • L. Cavallo King Abdullah University of Science and Technology (KAUST), Physical Sciences and Engineering, Kaust Catalysis Center, Thuwal 23955-6900, Saudi Arabia

DOI:

https://doi.org/10.1007/1608

Keywords:

Grubbs catalyst, N-heterocyclic carbene, cis/trans isomers, olefin metathesis, organometallic chemistry

Abstract

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.

How to Cite
Poater, A.; Correa, A.; Pump, E.; Cavallo, L. Chem. Heterocycl. Compd. 2014, 50, 389. [Khim. Geterotsikl. Soedin. 2014, 424.]

For this article in the English edition see DOI 10.1007/s10593-014-1491-6

Author Biographies

A. Poater, Institut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona, Campus de Montilivi, E-17071 Girona, Spain King Abdullah University of Science and Technology (KAUST), Physical Sciences and Engineering, Kaust Catalysis Center, Thuwal 23955-6900, Saudi Arabia

Albert Poater

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

Andrea Correa

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

Eva Pump

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

Luigi Cavallo

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Published

2014-03-17

Issue

No. 3 (2014)

Section

Original Papers