【摘要】 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．更多还原

【Abstract】 The semi-empirical INDO method was used to study the electronic structures and the spectra of all of the 34 possible isomers of C78O based on C78 with group C2v.This calculation can simulate positions of an additional oxygen atom in C78 and predict the spectroscopic characteristics of the isomers. The most stable geometry of C78O is the 73,78-C78O molecule with an epoxide structure. The added 73,78-bond is located between two hexagons (6-6) and is intersected by the shortest C2 axis in C78 with group C2v.Atomic orbitals of the oxygen atom play an important role in lowering HOMO energy of 73,78-C78O. Compared with C78 with group C2v, the blue-shift in the electronic absorption spectrum for 73,78-C78O was observed. The reason of the blue-shift effect was discussed, and the electronic transitions were assigned based on the theoretical calculations.更多还原