芳香族多硝基类化合物电子结构的量子化学研究

THE THEORETICAL STUDIES ON THE ELECTRONIC STRUCTURES OF POLYNITRO-AMINOBENZENES

用ＭＩＮＤＯ／３方法研究了一些芳香族多硝基化合物的电子结构。这些化合物的几何构型多数均用能量梯度方法优化。在此基础上利用Ｍｕｌｌｉｋｅｎ布居分析所得到的电荷、重叠布居等比较好地解释了这些化合物的Ｘ光电子能谱和其他性质。

The electronic structures of polynitro-aminobenzenes and polynitrobenzofuroxans were studied by MINDO/3 semiempirical SCF-MO method. The geometric parameters of these compounds are optimized by the energy gradient techhique. The charges and overlap population obtained by Mulliken population are used to explain XPS.