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 (ALA_N) 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.