Theoretical study of hydrogenated buckminsterfullerene derivatives with benzenoid rings, C₆₀H_60-66n (n= 1-8)

Abstract

The equilibrium geometries, heats of formation, and harmonic vibrational frequencies of hydrogenated buckminsterfullerene derivatives C₆₀H_60-66n containing 1-8 benzenoid units were computed using MNDO and AM1 methods. Although the Hessian indices indicate that all such structures are true minima, the T symmetry structure of C₆₀H₃₆ with four benzene rings is calculated to be the best prospect for experimental characterization. The relative stabilities of the various derivatives are principally controlled by angle strain at the sp² and sp³ carbon atoms.