【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。更多还原

【Abstract】 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 lgK_ow,for the 36 halogenated hydrocarbons,was correlated with these parameters,and the multiple regression equations were obtained as follows:lgK_ow=-0.340⁰L+0.177¹L+0.444⁰X-0.098²X+0.279⁴X+0.126K₂+0.920.The lgS_w,for the 36 halogenated hydrocarbons,was also correlated with the following multiple regression equations:lgS_w=-0.447⁰L+0.168¹L+1.747⁰X-1.062¹X-0.832²X+0.558⁶X+0.269K₂-0.684.The results show that all the correlation coefficients are larger than 0.94.更多还原