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

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

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)

Springer Verlag

Director: Ministerio de Ciencia e Innovación (Espanya)
Autor: Poater Teixidor, Albert
Correa, Andrea
Pump, Eva
Cavallo, Luigi
Resum: 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
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)
Accés al document: http://hdl.handle.net/2072/295625
Llenguatge: eng
Editor: Springer Verlag
Drets: Tots els drets reservats
Matèria: Metàtesi (Química)
Metathesis (Chemistry)
Catalitzadors
Catalysts
Compostos alifàtics
Aliphatic compounds
Química organometàl·lica
Organometallic chemistry
Funcional de densitat, Teoria del
Density functionals
Títol: Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations
Tipus: info:eu-repo/semantics/article
Repositori: Recercat

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