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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)

Royal Society of Chemistry (RSC)

Manager: Ministerio de Economía y Competitividad (Espanya)
Author: Garcia Borràs, Marc
Osuna Oliveras, Sílvia
Luis Luis, Josep Maria
Solà i Puig, Miquel
Date: 2018 June 5
Abstract: 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)
Document access: http://hdl.handle.net/2072/319490
Language: eng
Publisher: Royal Society of Chemistry (RSC)
Rights: Attribution 3.0 Spain
Rights URI: http://creativecommons.org/licenses/by/3.0/es/
Subject: Fullerenes
Ful·lerens
Aromaticitat (Química)
Aromaticity (Chemistry)
Aromaticitat (Química)
Aromaticity (Chemistry)
Title: Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures
Type: info:eu-repo/semantics/article
Repository: Recercat

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