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分别用半经验的 AM1 ,PM3及 MNDO方法研究了富勒烯衍生物 C70 Si H2 的 1 2种可能异构体的结构和稳定性 .计算结果表明 :Si H2 基团加成在 4种 6-6键上的稳定构型中 ,非赤道带加成的三个异构体为闭环结构 ,赤道带加成的一个异构体为开环结构 :Si H2 基团加成在 4种 6-5键上均可产生开环和闭环两种稳定构型 .加成在6-5双键的异构体其闭环构型更稳定 ,加成在 6-5单键的异构体使其开环构型更稳定 .闭环异构体中 Si H2 基团加成在碳球极处 6-6键上的构型 1 ,2最稳定 ,开环异构体中 Si H2 基团加成在赤道带 6-6键上的构型 8最稳定
The structure and stability of 1 2 possible isomers of fullerene derivative C70 SiH2 were studied by semi-empirical AM1, PM3 and MNDO methods respectively. The calculated results show that the addition of SiH2 group to 4 6- In the stable configuration on the 6-bond, the three isomers with non-equatorial band additions are ring-closed and one isomer with an addition to the equa- Both the open-loop and closed-loop stable configurations are available on the bond, and the addition of the isomer in the 6-5 double bond is more stable in the closed-loop configuration, adding an isomer in the 6-5 single bond to open the ring The configuration is more stable. The configuration of the Si H2 group in the ring-closed isomer at the 6-6 bond of the carbon sphere is most stable. The most stable one is the addition of the Si-H2 group in the ring-opened isomer in the equatorial zone The configuration 6-6 on the key 8 is the most stable