Abstract: The equilibrium structures, relative stabilities of some isomers of substituted fullerene C₅₈BN have been studied at the AM1, MNDO and INDO level. The results obtained by these semiempirical methods show that the substituted fullerene is less stable than C₆₀. All the empirical methods in this work indicate that the 6-6 isomer is the most stable species for C₅₈BN, and the stabilities decrease with the increasing of the distance between the heteroatoms. The small differences of ionization potentials between C₅₈Band C₆₀ indicate that C₅₈BN may have similar chemical activity to react with nucleophiles, and the smaller ionization potentials indicate that C₅₈BN may lose their electrons more readily. The eletronic spectra for some isomers of C₅₈BN have been calculated by using INDO/CIS method.

Key words: C₅₈BN, AM1, MNDO, INDO, UV spectra