用INDO方法对C76BN的22种可能异构体进行较系统的理论研究,表明最稳定的两种异构体52,53-C76BN和29,28-C76BN是B和N直接相连并位于C78(C2v)椭球长轴附近的6／6键上;用INDO／SCI方法计算C76BN的电子光谱表明,其长波吸收峰与C78(C2v)相比发生红移．用AM1方法对C76BN的四种稳定异构体进行构型优化及红外光谱研究表明,BN单元的取代削弱C原子之间的共轭而使红外频率变小． A systematic theoretical study of 22 possible isomers of C76BN using the INDO method shows that the two most stable isomers, 52,53-C76BN and 29,28-C76BN, are directly linked to B and N and located at C78 (C2v ) On the 6/6 bond near the major axis of the ellipsoid. The electronic spectrum of C76BN calculated by INDO / SCI method shows that the long-wave absorption peak shifts red-shifted compared with C78 (C2v). The AM1 method was used to optimize the four stable isomers of C76BN and IR spectra. The results show that the substitution of BN units weakens the conjugation between C atoms and reduces the infrared frequency.