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为了模拟C78单加成物的加成位置和稳定性,并预测其光谱性质,用INDO系列方法对基于C2v-C78之上的C78O所有可能的34个异构体结构和电子光谱进行理论研究．结果表明,C78O的最稳定异构体是O加在位于C2v-C78短轴上的73,78-键上且形成环氧结构的6／6异构体,O的原子轨道对73,78-C78O中的HOMO能量降低起重要作用．讨论了电子跃迁性质和73,78-C78O电子光谱的长波吸收峰与母体相比发生蓝移的原因．
In order to simulate the addition position and stability of C78 monoadducts and to predict their spectral properties, theoretical studies of all possible 34 isomer structures and electronic spectra based on C2v-C78 over C78O were performed using the INDO series of methods. The results show that the most stable isomer of C78O is O plus 6/6 isomer located on the 73,78-bond on the minor axis of C2v-C78 and forming an epoxy structure, the atomic orbital pair of O is 73, 78- HOMO energy reduction in C78O plays an important role. The reasons for the blue shift of the electronic transition properties and the long-wave absorption peaks of the 73,78-C78O electronic spectra compared with the parent are discussed.