化学学报 ›› 1994, Vol. 52 ›› Issue (8): 740-744. 上一篇    下一篇

研究论文

硅甲基硼烯异构化反应机理研究所

孙华斌;刘成卜;丁世良;邓从豪   

  1. 中国人民解放军济南军区后勤部军事医学研究;山东大学化学院理论化学研究室
  • 出版日期:1994-08-15 发布日期:1994-08-15

Theoretical study of the isomerizations of singlet and triplet silyl borene

SUN HUABIN;LIU CHENGBU;DIN SHILIAN;DENG CONGHAO   

  • Online:1994-08-15 Published:1994-08-15

用量子化学理论方法研究了硅甲基硼烯(SiH~3B)单重态和三重态异构化反应,计算了有关化合物的电子结构, 优化了过渡态构型, 讨论了两个反应的控制类型。

关键词: 反应机理, 电子结构, 从头计算法, 异构化, 硅甲基硼烯, 过渡态构型

The isomerizations of singlet and triplet silylborane(1) (SiH3B) have been studied by means of theor. method of quantum chem. The optimized geometries of the transition states and the electron structures of related species have been obtained. The factors controlling these isomerizations have been discussed.

Key words: REACTION MECHANISM, ELECTRONIC STRUCTURE, AB INITIO CALCULATION, ISOMERIZATION

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