Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations

Poater, Albert; Correa, Andrea; Pump, Eva; Cavallo, Luigi

Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations

Type

Article

Authors

Poater, Albert

Correa, Andrea
Pump, Eva

Cavallo, Luigi

KAUST Department

Chemical Science Program
KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division

Online Publication Date

2014-05-25

Print Publication Date

2014-06

Date

2014-05-25

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. © 2014 Springer Science+Business Media New York.

Citation

Poater, 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

Acknowledgements

L. 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).