【摘要】 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．更多还原

【Abstract】 Twenty-tow possible isomers for C76BN were studied by INDO methods. The two most stable geometries are 52,53-C76BN and 29,28-C76BN, in which boron and nitrogen atoms are connected with each other and located at the 6/6 bond near the longest axis of C78(C2v). Electronic spectra of C76 BN were investigated with INDO/SCI method. UV absorptions of C76BN are red-shifted compared with those of C78(C2v). The structures and IR spectra for the four stable isomers of C76BN were calculated by AMI method. It was indicated that the substitution of the BN unit weakens the conjugation of carbon atoms, leading to the decrease of IR frequencies.更多还原