Sc3N@Cs(39715)–C82: a missing isomer linked to Sc3N@C2v(39718)–C82 by a single step Stone–Wales transformation

Abstract

The trimetallic nitride template endohedral metallofullerene Sc₃N@C₈₂ has been investigated by density functional theory (DFT) combined with statistical thermodynamics methods. Both Sc₃N@C_2v(39718)–C₈₂ and Sc₃N@C_s(39715)–C₈₂ which satisfy the isolated pentagon rule (IPR) are proved to possess considerable thermodynamic stability in the temperature region of fullerene formation. It should be noted that Sc₃N@C_s(39715)–C₈₂ is reported for the first time, while Sc₃N@C_2v(39718)–C₈₂ was characterized by single-crystal X-ray diffraction analysis in 2015. Interestingly, a single Stone–Wales transformation links these two isomers. Meanwhile, their electronic structures and frontier molecular orbitals were analyzed to disclose their electronic properties. What's more, the UV-vis-NIR and ¹³C NMR spectra of Sc₃N@C_s(39715)–C₈₂ and Sc₃N@C_2v(39718)–C₈₂ were simulated to assist identification and characterization in future experiment.