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应用CNDO/2量子化学方法计算了 11个氯苯类化合物的电子结构 ,并结合相关分析和逐步回归分析方法 ,探讨了氯苯类化合物电子结构与其对发光细菌 (microtox)半致死量负对数 (EC50 )之间的定量关系 ,得到分子最低空轨道 (LUMO)和最高占据轨道 (HOMO)的能量差 (DELH)与EC50 之间的线性方程 :EC50 =9.6 3- 0 .52 9DELH R =0 .937。结果表明 :DELH值越小 ,即化合物接受电子的能力越强 ,则氯苯化合物对发光细菌的毒性越大 ,据此可预测氯苯化合物的毒性
The electronic structure of 11 chlorobenzenes was calculated by CNDO / 2 quantum chemistry method. The electronic structures of chlorobenzenes and their negative half-lives in microtox were discussed by correlation analysis and stepwise regression analysis. (EC50), the linear equation between the energy difference (DELH) of the lowest LUMO and the highest HOMO of the molecule and the EC50 is obtained: EC50 = 9.6 3- 0 .52 9DELH R = 0 .937. The results showed that the smaller the DELH value is, the stronger the ability of the compound to accept electrons is, the greater the toxicity of the chlorobenzene compound to the luminescent bacteria is, and thus the toxicity of the chlorobenzene compound can be predicted