C_(70)S的结构和电子光谱的理论研究

Theoretical Predictions on Features and Electronic Spectra of C_(70)S

用INDO方法研究C70S的8种构型，表明S原子主要连接在C70的C1-C2（C1表示C70的第一种C原子）或C3—C3键上，且不开环形成三员环状结构，光谱研究表明，C70S的主要吸收峰与C70相似，且在500mm以上产生特征吸收峰，可以此作为C70S形成的依据。

Eight geometries of C70S were studied by INDO methods and it was indicated that the atom S is mainly connected to the C1-C2 (C1 represents the first kind of carbon atom in C70) or C3 -C3 bond,and a three-membered ring is formed in the feature (see Table 1, 2). It was also shown by investigations on spectra that the main absorption peaks of C70S resemble those of C70 meanwhile the characteristic absorptions beyond 500 nm (see Table 4～6) are produced which are the evidence of C70S formation.