论文部分内容阅读
应用ＣＮＤＯ／２量子化学方法计算了２０个氯代苯酚化合物的电子结构，结合相关分析和逐步回归分析方法，探讨了氯代苯酚类化合物的电子结构与其对水生物发光细菌的半致死量之间的定量关系，获得了毒性参数ＭＥ与化合物中氧原子内的净电荷Ｑ１、苯环上π电荷之和∑ＱπＲ及分子的偶极矩ＤＩＰＯ之间的多元线性方程。结果表明：氧原子上的负电荷越大，苯环上的π电荷之和越大，使其碱性和毒性增大；化合物的偶极矩增大，即其水溶性增大，也会使其毒性增大。
The electronic structures of 20 chlorophenols were calculated by CNDO / 2 quantum chemistry method. The electronic structure of chlorophenols and their lethality to aquatic photobacterium were investigated by correlation analysis and stepwise regression analysis. , The multiple linear equation between the toxicity parameter ME and the net charge Q1 of the oxygen atom in the compound, the sum of the π charges on the benzene ring ΣQπR and the dipole moment DIPO of the molecule was obtained. The results show that the larger the negative charge on the oxygen atom is, the larger the π charge on the benzene ring is, which increases the alkalinity and toxicity; the dipole moment of the compound increases, that is, the water solubility increases, Its toxicity increases.