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A. R. KHAMATGALIMOV and V. I. KOVALENKO
«Ways of Biradical С74 Fullerene Molecule Stabilization »
407–413 (2010)

PACS numbers: 31.15.ae, 31.15.es, 36.40.Qv, 61.48.-c, 71.20.Tx, 81.05.ub

Quantum-chemical calculations and analysis of structures of various isomers of C74H2 fullerene are carried out using density functional theory (B3LYP/6-311G*//B3LYP/6-31G). As shown, according to structural and energy characteristics, the most stable C74H2 isomer structure has C3h symmetry; there is an alternation of double and single bonds at the periphery of phenalenyl-radical substructure. As revealed, the hydrogenation in fullerene hydrides results in redistribution of electron density that diminishes a symmetry of fullerene cage to C3h. Exohedral C–H bonds are stronger than corresponding endohedral bonds.