摘要
以实验获得的对称二氨基二醇硼催化体结构为初始构型 ,采用量子化学AM1MO方法对几种硼催化体进行了优化 ,计算了各配位催化体的相对能和电荷 .根据计算得出的结果 ,分析了硼催化体结构与催化活性的关系 。
The experimental configurations of symmetric diamino dialcohol-borane catalystes, as primitive geometries, have been optimized using AM1 MO method. Their relative energies and charge have also been computed. The relation between borane catalystes structure and catalytic action has also analyzed, which is in fundamental agreement with experiment results.
出处
《曲靖师范学院学报》
2002年第6期5-9,共5页
Journal of Qujing Normal University
