摘要
应用半经验量子化学AM1法得到了36种卤代烷烃分子的优化构像,利用量子化学算法和分子图形学技术获得K ier指数、Kappa形状指数及连接性指数,将这些参数与卤代烷烃的性质关联,它们与36种卤代烷烃的辛醇/水分配系数的多元回归方程为:lgKow=-0.3400L+0.1771L+0.4440X-0.0982X+0.2794X+0.126K2+0.920;与其溶解度的多元回归方程为:lgSw=-0.4470L+0.1681L+1.7470X-1.0621X-0.8322X+0.5586X+0.269K2-0.684。两个方程的相关系数均在0.94以上。
36 halogenated hydrocarbons were optimized by AM1, then the technique of molecule graphics and AM1 was used to acquire the Kier index, Kappa shape index and connectivity index. The lgKow, for the 36 halogenated hydrocarbons ,was correlated with these parameters, and the multiple regression equations were obtained as follows： lgKow=-0.340^0L＋0.177^1L＋0.444^0X-0.098^2X＋0.279^4X＋0.126K2＋0.920. The lgSw ,for the 36 halogenated hydrocarbons, was also correlated with the following multiple regression equations ： lgSw=-0.447^0L＋0.168^1L＋1.747^0X-1.062^1X-0.832^2X＋0.558^6X＋0.269K2-0.684. The results show that all the correla- tion coefficients are larger than 0.94.
出处
《南京工业大学学报（自然科学版）》
CAS
2006年第4期27-31,共5页
Journal of Nanjing Tech University(Natural Science Edition)
基金
徐州市科技情报研究计划项目(20058217)
徐州教育学院院长基金研究项目(200506HX01)
