DUGiDocsA Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst
dc.contributor.author
dc.date.accessioned
2017-12-19T06:52:32Z
dc.date.available
2021-04-07T08:03:00Z
dc.date.issued
2017-10-26
dc.identifier.issn
0947-6539
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dc.description.abstract
The functionalization of fullerenes helps to modulate their electronic and physicochemical properties, generating fullerene derivatives with promising features for practical applications. Herein, DFT is used to explore the attachment of a cyclohexadiene ring to C60 through a rhodium-catalyzed intermolecular [2+2+2] cycloaddition of C60 and acetylene. All potential reaction paths are analyzed and it can be concluded that the [2+2+2] cycloaddition of C60 and two acetylene molecules catalyzed by [RhCl(PPh3)3], yielding a cyclohexadiene ring fused to a [6,6] bond of C60, is energetically feasible
dc.description.sponsorship
Funded by: Ministerio de Economía y Competitividad. Grant Number: CTQ2014-54306-P; Ministerio de Economia y Competitividad (MINECO). Grant Number: RYC2012-11112 Generalitat de Catalunya. Grant Numbers: 2014SGR931, ICREA Academia 2014 European Union. Grant Number: UNGI10-4E-801
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6 p.
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application/pdf
dc.language.iso
eng
dc.publisher
Wiley
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info:eu-repo/grantAgreement/MINECO//CTQ2014-54306-P/ES/ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION. NUEVOS DESARROLLOS EN AROMATICIDAD, FUNCIONALES DE LA DENSIDAD Y QUIMICA SUPRAMOLECULAR/
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Versió postprint del document publicat a: https://doi.org/10.1002/chem.201702494
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Chemistry-A European Journal, 2017, vol. 23, núm. 60, p. 15067-15072
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Articles publicats (D-Q)
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Tots els drets reservats
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Artigas Ruf, Albert Lledó Ponsati, Agustí Pla i Quintana, Anna ​ Roglans i Ribas, Anna Solà i Puig, Miquel 2017 A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst Chemistry-A European Journal 23 60 15067 15072
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dc.title
A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.terms
2018-10-26T00:00:00Z
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2018-10-26
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
027521
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dc.relation.ProjectAcronym
dc.identifier.eissn
1521-3765