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应用 CND0 /2量子化学方法计算了 2 1个硝基芳族化合物的电子结构 ,并结合相关分析和逐步回归分析方法 ,探讨了硝基芳族化合物的电子结构对发光细菌 ( Microtox)半致死量负对数 ( -lg Ec5 0 )之间的定量关系 ,得到分子最低空轨道能 ( Elumo)、苯环上硝基对位即第 4号碳上净电荷 ( Q4)、苯环上硝基第 9号氧原子的净电荷 ( Q9)与 -lg Ec5 0之间的线性方程 :-lg Ec5 0 =7.13 9-1.0 43 Elumo+4.3 81Q4+7.717Q9。结果表明 :Elumo越小 ,则硝基芳族化合物对 Microtox的毒性越大 ;Q4值越大 ,则硝基芳族化合物对 Microtox的毒性越大 ;Q9值越大 ,则硝基芳族化合物对 Microtox的毒性越大。
The electronic structure of 21 nitroaromatics was calculated by CND0 / 2 quantum chemistry method. The correlation between the electronic structure of nitroaromatics and the half-lethal dose of Microtox was discussed based on the correlation analysis and stepwise regression analysis. Negative logarithm (-lg Ec5 0) of the quantitative relationship between the lowest molecular orbital energy of the molecule (Elumo), the benzene ring on the nitro position on the 4th carbon net charge (Q4), the nitro group on the benzene ring The linear equation between net charge (Q9) of oxygen atom 9 and -lg Ec5 0: -lg Ec5 0 = 7.13 9-1.0 43 Elumo + 4.3 81Q4 + 7.717Q9. The results showed that the smaller the Elumo, the greater the toxicity of nitroaromatic compounds to Microtox; the greater the Q4 value, the greater the toxicity of nitroaromatic compounds to Microtox; the greater the Q9 value, The greater the toxicity of Microtox.