DUGiDocsFluxional behavior of molecular WMe6 and of silica grafted WMe6
dc.contributor.author
dc.date.accessioned
2016-11-30T12:21:34Z
dc.date.available
2016-11-30T12:21:34Z
dc.date.issued
2015-02-09
dc.identifier.issn
0276-7333
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dc.description.abstract
Using DFT methods we describe the fluxional behavior of mono-, bi-, and tripodal W(CH3)6 species grafted on partially dehydroxylated silica. Our results show that the umbrella inversion mechanism described to explain the fluxionality of the parent W(CH3)6 molecule is not operative after grafting on silica. Low-energy turnstile rotations are instead operative for all considered species, correlating the experimental values found in solid-state NMR
dc.description.sponsorship
A.P. thanks the Spanish MINECO for a Ramón y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900)
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application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society (ACS)
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info:eu-repo/grantAgreement/MICINN//RYC-2009-05226/ES/RYC-2009-05226/
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Reproducció digital del document publicat a: http://dx.doi.org/10.1021/om5013192
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© Organometallics, 2015, vol. 34, núm. 3, p. 663-668
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
Fluxional behavior of molecular WMe6 and of silica grafted WMe6
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
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
024303
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dc.relation.FundingProgramme
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dc.identifier.eissn
1520-6041