DUGiDocsThe key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes
dc.contributor.author
dc.date.accessioned
2017-12-20T10:32:19Z
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2017-12-20T10:32:19Z
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2017-11-01
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0020-1693
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dc.description.abstract
In this review, we show that the local aromaticity of C 60 and endohedral metallofullerenes (EMFs) is a key factor to understand and predict their structure and reactivity. We report recent examples provided by our group that highlight the importance of aromaticity in C 60 and EMFs. First example discusses the regioselectivity of Diels-Alder reactions in reduced C 60 ; the second one analyzes how aromaticity stabilizes the most suitable hosting cages in EMFs; the third one determines the effect of aromaticity in the relative abundances of EMFs; the fourth one shows a relationship between aromaticity and the stability of EMF adducts formed in Bingel-Hirsch (BH) reactions; and the last one proposes structural criteria to predict the regioselectivity in BH reactions based on the local aromaticity of EMFs
dc.description.sponsorship
We are grateful for financial support from the Spanish MINECO (CTQ2014-54306-P, CTQ2014-52525-P, CTQ2014-59212-P, and RyC contract to S.O.), the Catalan DIUE (2014SGR931, ICREA Academia 2014 Award to M.S. and XRQTC), and the FEDER fund (UNGI10-4E-801). M.G.-B. thanks the Spanish MECD for a PhD grant (AP2010-2517) and the Ramón Areces Foundation for a postdoctoral fellowship. S.O. thanks the European Community for CIG project (PCIG14-GA-2013-630978), and the funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (ERC-2015-StG679001)
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application/pdf
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eng
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Elsevier
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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/
info:eu-repo/grantAgreement/MINECO//CTQ2014-52525-P/ES/FUNCIONALES DFT PARA EL CALCULO DE PROPIEDADES OPTICAS NO LINEALES/
info:eu-repo/grantAgreement/MINECO//CTQ2014-59212-P/ES/SPIN STATE AND ENZYMATIC CATALYSIS BASED ON BOTTOM-UP COMPUTATIONAL DESIGN/
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Reproducció digital del document publicat a: https://doi.org/10.1016/j.ica.2017.07.044
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© Inorganica Chimica Acta, 2017, vol. 468, p. 38-48
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Articles publicats (D-Q)
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Tots els drets reservats
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dc.title
The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes
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info:eu-repo/semantics/article
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info:eu-repo/semantics/openAccess
dc.relation.projectID
info:eu-repo/grantAgreement/EC/FP7/630978/EU/Computational Exploration of Directed Evolution rules for tuning enzymatic activities/DIREVENZYME
info:eu-repo/grantAgreement/EC/H2020/679001/EU/Network models for the computational design of proficient enzymes/NetMoDEzyme
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info:eu-repo/semantics/acceptedVersion
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