摘要
用INDO系列方法对C76Si2的17种可能异构体进行系统理论研究, 表明最稳定异构体是由C78(C2V)沿X方向椭球长轴所穿过的六元环上的2个C原子(29, 30)被Si取代所形成, 异构体稳定性随2个Si原子沿Z方向距离增加而降低, 且取代场所附近易成为进一步反应中心; C76Si2(29, 30)电子光谱吸收峰与C78相比发生红移, 主要是由于其对称性降低和LUMO- HOMO能隙变小。
The possible 17 isomers Of C76Si2 were investigated by INDO methods based on C-78 (C-2v), indicating that the most stable isomer is the one in which two silicon atoms (29, 30) are located at the hexane passed by the longest axis along the x axis and the stabilities for the isomers decrease with the increase of distance between the two silicon atoms along the z axis. The location near the two silicon atoms is easy to form further reaction. The red-shift of absorption peaks of electronic spectra for C76Si2 Will take place compared with that Of C-78 (C-2v), mainly resulted from the narrower LUMO-HOMO energy gap.
