title: Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures.
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.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, USA. marcgbq@gmail.com and Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, 17003 Girona, Catalonia, Spain. miquel.sola@udg.edu.
authors.forename: M
authors.identifier: http://orcid.org/0000-0001-9458-1114
authors.initials: M
authors.lastname: Garcia-Borràs
authors.affiliation: Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, 17003 Girona, Catalonia, Spain. miquel.sola@udg.edu.
authors.forename: S
authors.identifier: http://orcid.org/0000-0003-3657-6469
authors.initials: S
authors.lastname: Osuna
authors.affiliation: Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, 17003 Girona, Catalonia, Spain. miquel.sola@udg.edu.
authors.forename: J M
authors.identifier: http://orcid.org/0000-0002-2880-8680
authors.initials: JM
authors.lastname: Luis
authors.affiliation: Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, 17003 Girona, Catalonia, Spain. miquel.sola@udg.edu.
authors.forename: M
authors.identifier: http://orcid.org/0000-0002-1917-7450
authors.initials: M
authors.lastname: Solà