Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations
KAUST DepartmentChemical Science Program
KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Online Publication Date2014-05-25
Print Publication Date2014-06
Permanent link to this recordhttp://hdl.handle.net/10754/563558
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AbstractIn 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. © 2014 Springer Science+Business Media New York.
CitationPoater, A., Correa, A., Pump, E., & Cavallo, L. (2014). cis/trans Coordination in Olefin Metathesis by Static and Molecular Dynamic DFT Calculations. Chemistry of Heterocyclic Compounds, 50(3), 389–395. doi:10.1007/s10593-014-1491-6
SponsorsL. Cavallo thanks the INSTM (CINECA Grant) for financial support. A. Poater 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).