Sc3N@Cs(39715)–C82: a missing isomer linked to Sc3N@C2v(39718)–C82 by a single step Stone–Wales transformation†
The trimetallic nitride template endohedral metallofullerene Sc3N@C82 has been investigated by density functional theory (DFT) combined with statistical thermodynamics methods. Both Sc3N@C2v(39718)–C82 and Sc3N@Cs(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@Cs(39715)–C82 is reported for the first time, while Sc3N@C2v(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@Cs(39715)–C82 and Sc3N@C2v(39718)–C82 were simulated to assist identification and characterization in future experiment.