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DOI: 10.1039/A803557A (Paper) Reference Section for: J. Chem. Soc., Faraday Trans., 1998, 94, 2269-2276

Calculations on all possible isomers of the substituted fullerenes C58X2 (X=N,B) using semiempirical methods

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Zhongfang Chen, Keqin Ma, Yinming Pan, Xuezhuang Zhao, Ahchin Tang and Jikang Feng

Abstract

A systematic investigation on the molecular structures of all the possible isomers of C58N2 and C58B2 has been performed using the semiempirical methods AM1, PM3 and MNDO. The equilibrium geometrical structures, heats of formation, HOMO–LUMO gap energies, heats of atomization, ionization potentials and affinity potentials of C58X2 (X=N,B) have been studied. The calculation results obtained by all these semiempirical methods show that the heterofullerenes are less stable than C60, and that C58N2 should be more stable than the boron analog C58B2. All the empirical methods in this work indicate that isomer-7, which corresponds to 1,4-substitution in the cyclohexatriene unit, is the most stable isomer for C58X2 (X=N,B). The stability decreases with the increasing distance between the heteroatoms. The heterofullerenes C58X2 have smaller ionization potentials and bigger affinity potentials compared with C60, thus the redox characteristics of C60 can be enhanced by doping. Both C58N2 and C58B2 are expected to have significantly different chemical and physical properties from those of the fullerenes. We propose that the change of hybridization from s to s may be the underlying reason why 1,4-substitution is favored in both C58N2 and C58B2. The electronic spectra for these doped fullerenes have been calculated using the INDO/CIS method based on the optimized geometries.

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