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

A. Poater, A. Correa, E. Pump, L. Cavallo
Chemistry of Heterocyclic Compounds, volume 50, issue 3, pp 389-395, (2014)

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

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.

Code

DOI: 10.1007/s10593-014-1491-6

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