电荷转移复合物的量子化学研究(1)列—1,3,5-三硝基苯与对位取代苯酚钾系

Quantum Chemical Study on Charge Transfer Complexes (1)—The Series of 1, 3, 5-Trinitrobenzene with Substituted Potassium Phenolates.

用CNDO/2法对1,3,5-三硝基苯与苯酚钾系列的电荷转移复合物作了研究以解释该系列稳定性的实验规律并探讨其稳定构型。在溶液中形成电荷转移复合物联系着不少生命过程,故颇受研究者重视。例如Wallwork利用X-光数据讨论了三硝基苯与一些芳烃生成的复合物的构型。仅能在溶液中存在的复合物则宜用量子化学法,例如严继民等用EHMO法计算苯与四氰乙烯生成的复合物以研究其构型。

The series of charge transfer complexes of 1, 3, 5-trinitro-benzene with substituted potassium phenolates is studied by CNDO/2 calculations. The experimental stabilities of the series of complexes are explained by the calculation results. The stable structure of the complexes is explored by means of the linear regression of the logarithm of the stability constants with respect to the secondary perturation energies.