摘要
应用分子力学方法MM+和半经验量子化学AM1、MNDO和PM3法得到了54种取代芳烃的优势构象,在此基础上结合分子图形学技术,获得相应优化构象的电子结构参数和几何结构参数,并将这些参数与取代芳烃的辛醇/水分配系数和溶解度相关联.结果表明:利用AM1法所得的模型,能更好地预测该类化合物的SW和KOW.SW和KOW的平均估算误差分别为0.28和0.17个对数单位.模型中自变量不存在相关关系,残差呈正态分布.
The structures of 54 substituted aromatic molecules are optimized at MM^＋ , AM1, MNDO and PM3 level, then their parameters of geometric structure and electronic structure are calculated combining with the technique of molecule graphics. Results show that the Sw and Kow of the substituted aromatic compounds could be better forecasted at AM1 level. The main residuals d the estimated Sw and Kow of the compounds were 0. 28, 0.17 log units respectively. The independent variables in the models did not interrelate mutually and the residuals presented normal distribution.
出处
《安徽师范大学学报（自然科学版）》
CAS
2007年第5期570-574,共5页
Journal of Anhui Normal University(Natural Science)
基金
安徽省教育厅自然科学基金资助项目(2006KJ156B)
关键词
取代芳烃
AM1
量化参数
substituted aromatic compound
AM1
quantum chemical parameters
