A. Poater, A. Correa, E. Pump, L. Cavallo
Chemistry of Heterocyclic Compounds, volume 50, issue 3, pp 389-395, (2014)
Grubbs catalyst, N-heterocyclic carbene, Cis/trans isomers, Olefin metathesis, organometallic chemistry
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.