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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

Manager: Ministerio de Ciencia e Innovación (Espanya)
Author: Poater Teixidor, Albert
Correa, Andrea
Pump, Eva
Cavallo, Luigi
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
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)
Format: application/pdf
Document access: http://hdl.handle.net/10256/10341
Language: eng
Publisher: Springer Verlag
Collection: info:eu-repo/semantics/altIdentifier/doi/10.1007/s10593-014-1491-6
info:eu-repo/semantics/altIdentifier/issn/0009-3122
info:eu-repo/semantics/altIdentifier/eissn/1573-8353
info:eu-repo/grantAgreement/MICINN//RYC-2009-05226/ES/RYC-2009-05226/
info:eu-repo/grantAgreement/EC/FP7/293900/EU/Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes/COMPUTEDRUG
Rights: Tots els drets reservats
Subject: Metàtesi (Química)
Metathesis (Chemistry)
Catalitzadors
Catalysts
Compostos alifàtics
Aliphatic compounds
Química organometàl·lica
Organometallic chemistry
Funcional de densitat, Teoria del
Density functionals
Title: Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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