DUGiDocsAromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts
dc.contributor.author
dc.date.accessioned
2015-03-24T16:22:21Z
dc.date.available
2015-03-24T16:22:21Z
dc.date.issued
2013
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1359-7345
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dc.description.abstract
We have studied the relative stabilities of Bingel-Hirsch non-IPR endohedral metallofullerene monoadducts having one, two, or three adjacent pentagon pairs. The most stable addition always leads to an open adduct and never occurs on [5,5] bonds. Our results show that the thermodynamics of the addition is governed by the additive local aromaticity of the rings of the final adducts
dc.description.sponsorship
The following organizations are thanked for financial support: the Spanish MICINN (CTQ2011-23156/BQU, CTQ2011-25086/BQU, and FPU doctoral fellowship AP2010-2517 of M.G.-B); the Catalan DIUE (2009SGR637, 2009SGR528, 2009SGR462, XRQTC, and ICREA Academia 2009 of M. S.); the EU (FEDER grant UNGI08-4E-003 and postdoctoral fellowship PIOF-GA-2009-252856 of S.O.); US NFS (CHE-1124075 and DMR-1205302 (PREM program) of L. E); and the Robert A. Welch Foundation (#AH-0033 of L. E.). Excellent service by CESCA and BSC-CNS is acknowledged
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application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry (RSC)
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156/ES/AVANCES EN CATALISIS Y AROMATICIDAD/
info:eu-repo/grantAgreement/MICINN//CTQ2011-25086/ES/MODELIZACION MULTIESCALAR EN (BIO)QUIMICA/
AGAUR/2009-2014/2009 SGR-637
AGAUR/2009-2014/2009 SGR-528
AGAUR/2009-2014/2009 SGR-462
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Reproducció digital del document publicat a: http://dx.doi.org/10.1039/c3cc44505d
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© Chemical Communications, 2013, vol. 49, p. 8767-8769
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts
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/FP7/252856/EU/Enzyme Design of Medical Interest/MEDENZYMEDESIGN
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
018133
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dc.relation.FundingProgramme
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dc.identifier.eissn
1364-548X