Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts

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 additi...

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Detalles Bibliográficos
Autores: Garcia Borràs, Marc, Osuna Oliveras, Sílvia, Swart, Marcel, Luis Luis, Josep Maria, Echegoyen, Luis A., Solà i Puig, Miquel
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2013
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/10201
Acceso en línea:http://hdl.handle.net/10256/10201
Access Level:acceso embargado
Palabra clave:Reaccions químiques
Chemical reactions
Fullerenes
Ful·lerens
Termodinàmica
Thermodynamic
Aromaticitat (Química)
Aromaticity (Chemistry)
Bingel-Hirsch, Reacció de
Bingel-Hirsch reaction
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spelling Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adductsGarcia Borràs, MarcOsuna Oliveras, SílviaSwart, MarcelLuis Luis, Josep MariaEchegoyen, Luis A.Solà i Puig, MiquelReaccions químiquesChemical reactionsFullerenesFul·lerensTermodinàmicaThermodynamicAromaticitat (Química)Aromaticity (Chemistry)Bingel-Hirsch, Reacció deBingel-Hirsch reactionWe 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 adductsThe 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 acknowledgedRoyal Society of Chemistry (RSC)Ministerio de Ciencia e Innovación (Espanya)Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recercainfoinfo2013info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10256/10201http://hdl.handle.net/10256/10201© Chemical Communications, 2013, vol. 49, p. 8767-8769Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1039/c3cc44505dinfo:eu-repo/semantics/altIdentifier/issn/1359-7345info:eu-repo/semantics/altIdentifier/eissn/1364-548Xinfo:eu-repo/grantAgreement/MICINN//CTQ2011-23156info:eu-repo/grantAgreement/MICINN//CTQ2011-25086AGAUR/2009-2014/2009 SGR-637AGAUR/2009-2014/2009 SGR-528AGAUR/2009-2014/2009 SGR-462info:eu-repo/grantAgreement/EC/FP7/252856Tots els drets reservatsinfo:eu-repo/semantics/embargoedAccessoai:recercat.cat:10256/102012026-05-29T05:05:01Z
dc.title.none.fl_str_mv Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts
title Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts
spellingShingle Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts
Garcia Borràs, Marc
Reaccions químiques
Chemical reactions
Fullerenes
Ful·lerens
Termodinàmica
Thermodynamic
Aromaticitat (Química)
Aromaticity (Chemistry)
Bingel-Hirsch, Reacció de
Bingel-Hirsch reaction
title_short Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts
title_full Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts
title_fullStr Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts
title_full_unstemmed Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts
title_sort Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts
dc.creator.none.fl_str_mv Garcia Borràs, Marc
Osuna Oliveras, Sílvia
Swart, Marcel
Luis Luis, Josep Maria
Echegoyen, Luis A.
Solà i Puig, Miquel
author Garcia Borràs, Marc
author_facet Garcia Borràs, Marc
Osuna Oliveras, Sílvia
Swart, Marcel
Luis Luis, Josep Maria
Echegoyen, Luis A.
Solà i Puig, Miquel
author_role author
author2 Osuna Oliveras, Sílvia
Swart, Marcel
Luis Luis, Josep Maria
Echegoyen, Luis A.
Solà i Puig, Miquel
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (Espanya)
Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recerca
dc.subject.none.fl_str_mv Reaccions químiques
Chemical reactions
Fullerenes
Ful·lerens
Termodinàmica
Thermodynamic
Aromaticitat (Química)
Aromaticity (Chemistry)
Bingel-Hirsch, Reacció de
Bingel-Hirsch reaction
topic Reaccions químiques
Chemical reactions
Fullerenes
Ful·lerens
Termodinàmica
Thermodynamic
Aromaticitat (Química)
Aromaticity (Chemistry)
Bingel-Hirsch, Reacció de
Bingel-Hirsch reaction
description 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
publishDate 2013
dc.date.none.fl_str_mv 2013
info
info
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/10201
http://hdl.handle.net/10256/10201
url http://hdl.handle.net/10256/10201
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/c3cc44505d
info:eu-repo/semantics/altIdentifier/issn/1359-7345
info:eu-repo/semantics/altIdentifier/eissn/1364-548X
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156
info:eu-repo/grantAgreement/MICINN//CTQ2011-25086
AGAUR/2009-2014/2009 SGR-637
AGAUR/2009-2014/2009 SGR-528
AGAUR/2009-2014/2009 SGR-462
info:eu-repo/grantAgreement/EC/FP7/252856
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/embargoedAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv embargoedAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry (RSC)
publisher.none.fl_str_mv Royal Society of Chemistry (RSC)
dc.source.none.fl_str_mv © Chemical Communications, 2013, vol. 49, p. 8767-8769
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,81155

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