Single Step Stone-Wales Transformation Linking Two Thermodynamically Stable Sc2O@C78 Isomers

Area of Science:

• * Inorganic Chemistry
• * Materials Science
• * Computational Chemistry

Background:

• * Dimetallic oxide fullerenes, specifically Sc2O@C2n, are a recent class of compounds.
• * The Sc2O@C78 fullerene requires further detailed characterization.

Purpose of the Study:

• * To systematically investigate the structural and electronic properties of Sc2O@C78.
• * To identify thermodynamically stable isomers of Sc2O@C78.
• * To provide theoretical data for experimental identification.

Main Methods:

• * Density Functional Theory (DFT) calculations.
• * Statistical thermodynamic studies.
• * Analysis of bonding critical points, bond orders, and delocalization indices.

Main Results:

• * Two stable isomers of Sc2O@C78, Sc2O@D3h(24109)-C78 and Sc2O@C2v(24107)-C78, were identified.
• * Both isomers satisfy the isolated pentagon rule (IPR) and exhibit high thermodynamic stability.
• * The two isomers are interconvertible via a Stone-Wales transformation.
• * Covalent interactions within the isomers were analyzed.
• * Theoretical (13)C NMR spectra and UV-vis-NIR adsorptions were computed.

Conclusions:

• * Sc2O@D3h(24109)-C78 and Sc2O@C2v(24107)-C78 are the most stable isomers of Sc2O@C78 under formation conditions.
• * The theoretical spectroscopic data will assist in the experimental characterization of these novel dimetallic oxide fullerenes.