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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)

© Chemistry of Heterocyclic Compounds, 2014, vol. 50, núm. 3, p. 389-395

Springer Verlag

Author: Poater Teixidor, Albert
Correa, Andrea
Pump, Eva
Cavallo, Luigi
Date: 2014 January 1
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
ISSN: 0009-3122 (versió paper)
1573-8353 (versió electrònica)
Document access: http://hdl.handle.net/10256/10341
Language: eng
Publisher: Springer Verlag
Collection: MICINN/PN 2012-2015/RYC-2009-05226
Reproducció digital del document publicat a: http://dx.doi.org/10.1007/s10593-014-1491-6
Articles publicats (D-Q)
info:eu-repo/grantAgreement/EC/FP7/293900
Is part of: © Chemistry of Heterocyclic Compounds, 2014, vol. 50, núm. 3, p. 389-395
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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