Abstract
Endohedral metallofullerene formation mechanisms have been proposed to involve insertion/extrusion of C2 fragment and Stone-Wales transformation (SWT). The isolation and crystallographic characterization of two isomeric LaSc2N@Ih(7)-C80 and LaSc2N@Cs(hept)-C80, which are closely related via a single step SWT, are reported to provide a clue for the trimetallic nitride template (TNT) formation pathway. Herein, we investigate three heptagon-containing isomers of LaSc2N@C80 by quantum chemistry calculations based on structural interconnections, revealing these heptagon-containing TNT links for the formation of LaSc2N@C80:D5h(6)-C80. Meanwhile, electrochemical redox properties, IR and NMR spectra of LaSc2N@C80:D5h(6)-C80 and heptagon-containing TNT isomers are simulated to help experimental identification and characterization.
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