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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 addition is governed by the additive local aromaticity of the rings of the final adducts

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

Royal Society of Chemistry (RSC)

Manager: Ministerio de Ciencia e Innovación (Espanya)
Generalitat de Catalunya. Agència de Gestió d’Ajuts Universitaris i de Recerca
Author: Garcia Borràs, Marc
Osuna Oliveras, Sílvia
Swart, Marcel
Luis Luis, Josep Maria
Echegoyen, Luis A.
Solà i Puig, Miquel
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
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
Format: application/pdf
Document access: http://hdl.handle.net/10256/10201
Language: eng
Publisher: Royal Society of Chemistry (RSC)
Collection: 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/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
info:eu-repo/grantAgreement/EC/FP7/252856/EU/Enzyme Design of Medical Interest/MEDENZYMEDESIGN
Rights: Tots els drets reservats
Subject: Reaccions químiques
Chemical reactions
Fullerenes
Ful·lerens
Termodinàmica
Thermodynamic
Aromaticitat (Química)
Aromaticity (Chemistry)
Bingel-Hirsch, Reacció de
Bingel-Hirsch reaction
Title: Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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