摘要
应用CNDO／2量子化学方法计算了20个氯代酚类化合物的电子结构，并运用计算机自编程序进行相关分析和逐步回归分析，探讨了氯代酚类化合物的电子结构对发光细菌（Microtox）半致死量负对数－logEC50之间的定量关系，得出了苯环上各个碳原子的π电荷之和（∑QPR）与－logEC50之间的回归方程：－logEC50＝－1．017＋0．260∑QPR，结果表明：∑QPR越大，则氯代酚类化合物对Microtox的毒性越大，据此可通过测量化合物的∑QPR来预测氯代酚类化合物对Microtox的毒性。
In this article we use quantum chemistiy method to compute the electironic struchure of 20Chlorothenols, and we also employ auto - editing process to carry out the relative analysis and step - by -step retrograde analysis. Besides, we probes the quantiative relationship between the electronic structure of Chlorothenols and the negative logarithm(- logEC50) of the semi - lethal dose for microtox,drawing the retrograde equation between ∑QPR and - logEC50: - logEC50＝- 1. 1017 + 0.26∑QPR.The equation tells us that the bigger the ∑QPR is, the more lethal the compound is to the Microtox, sothe lethality of the compound to the Microtox can be predicted through the measuring of the compound's∑QPR.
