How does the addition of steric hindrance to a typical N-heterocyclic carbene ligand affect catalytic activity in olefin metathesis?
dc.contributor.author
dc.date.accessioned
2013-12-03T14:39:47Z
dc.date.available
2013-12-03T14:39:47Z
dc.date.issued
2013
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1477-9226
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dc.description.abstract
Density functional theory (DFT) calculations were used to predict and rationalize the effect of the modification of the structure of the prototype 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene) N-heterocyclic carbene (NHC) ligand. The modification consists in the substitution of the methyl groups of ortho isopropyl substituent with phenyl groups, and here we plan to describe how such significant changes affect the metal environment and therefore the related catalytic behaviour. Bearing in mind that there is a significant structural difference between both ligands in different olefin metathesis reactions, here by means of DFT we characterize where the NHC ligand plays a more active role and where it is a simple spectator, or at least its modification does not significantly change its catalytic role/performance
dc.description.sponsorship
The research leading to these results has received funding from the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement no. CP-FP 211468-2 EUMET. A. P. and L. C. thank BSC (QCM-2010-2-0020), and the HPC team of Enea for using the ENEA-GRID and the HPC facilities CRESCO in Portici (Italy) for access to remarkable computational resources. A. P. thanks the Spanish MICINN for a Ramon y Cajal contract (RYC-2009-05226), European Commission for a Career Integration Grant (CIG09-GA-2011-293900), and Generalitat de Catalunya (2011BE100793)
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application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
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info:eu-repo/grantAgreement/MICINN//RYC-2009-05226/ES/RYC-2009-05226/
AGAUR/2011BE100793
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Reproducció digital del document publicat a: http://dx.doi.org/10.1039/c3dt32980a
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© Dalton Transactions, 2013, vol. 42, núm. 20, p. 7433-7439
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Articles publicats (D-Q)
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Tots els drets reservats
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dc.title
How does the addition of steric hindrance to a typical N-heterocyclic carbene ligand affect catalytic activity in olefin metathesis?
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.relation.projectID
info:eu-repo/grantAgreement/EC/FP7/293900/EU/Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes/COMPUTEDRUG
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info:eu-repo/semantics/publishedVersion
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dc.identifier.eissn
1477-9234