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Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures

The synthesis of endohedral metallofullerenes (EMFs) from a carbon soot sample of an arc discharge leads to a variety of EMFs that are obtained in different relative abundances. In the present work, we show that these abundances can be predicted from aromaticity calculations. In particular, we use the normalized Additive Local Aromaticity (ALAN) index. Our results show that the most abundant Sc3N-based and Y3N-based EMFs in fullerene soot are the most aromatic. This study reinforces the idea that aromaticity plays a key role in determining the stability of EMFs

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 the CIG project (PCIG14-GA-2013-630978), and acknowledges the funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (ERC-2015-StG-679001)

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/

Royal Society of Chemistry (RSC)

Director: Ministerio de Economía y Competitividad (Espanya)
Autor: Garcia Borràs, Marc
Osuna Oliveras, Sílvia
Luis Luis, Josep Maria
Solà i Puig, Miquel
Data: 21 març 2017
Resum: The synthesis of endohedral metallofullerenes (EMFs) from a carbon soot sample of an arc discharge leads to a variety of EMFs that are obtained in different relative abundances. In the present work, we show that these abundances can be predicted from aromaticity calculations. In particular, we use the normalized Additive Local Aromaticity (ALAN) index. Our results show that the most abundant Sc3N-based and Y3N-based EMFs in fullerene soot are the most aromatic. This study reinforces the idea that aromaticity plays a key role in determining the stability of EMFs
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 the CIG project (PCIG14-GA-2013-630978), and acknowledges the funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (ERC-2015-StG-679001)
Format: application/pdf
Accés al document: http://hdl.handle.net/10256/13797
Llenguatge: eng
Editor: Royal Society of Chemistry (RSC)
Col·lecció: info:eu-repo/semantics/altIdentifier/doi/10.1039/C7CC01750B
info:eu-repo/semantics/altIdentifier/issn/1359-7345
info:eu-repo/semantics/altIdentifier/eissn/1364-548X
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/
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
És part de: 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/
Drets: Attribution 3.0 Spain
URI Drets: http://creativecommons.org/licenses/by/3.0/es/
Matèria: Fullerenes
Ful·lerens
Aromaticitat (Química)
Aromaticity (Chemistry)
Títol: Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

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