TY - JOUR
T1 - Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations
AU - Poater, Albert
AU - Correa, Andrea
AU - Pump, Eva
AU - Cavallo, Luigi
N1 - KAUST Repository Item: Exported on 2020-10-01
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).
PY - 2014/5/25
Y1 - 2014/5/25
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/563558
UR - http://link.springer.com/10.1007/s10593-014-1491-6
UR - http://www.scopus.com/inward/record.url?scp=84904279849&partnerID=8YFLogxK
U2 - 10.1007/s10593-014-1491-6
DO - 10.1007/s10593-014-1491-6
M3 - Article
SN - 0009-3122
VL - 50
SP - 389
EP - 395
JO - Chemistry of Heterocyclic Compounds
JF - Chemistry of Heterocyclic Compounds
IS - 3
ER -