| 卤代烷烃lgS和lgK_(ow)的拓扑学研究 |
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| 引用本文： | 岳玮,堵锡华. 卤代烷烃lgS和lgK_(ow)的拓扑学研究[J]. 陶瓷科学与艺术, 2006, 0(4) |
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| 作者姓名： | 岳玮 堵锡华 |
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| 作者单位： | 徐州教育学院化学系 江苏徐州221006 |
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| 基金项目： | 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) |
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| 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。
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| 关 键 词： | 拓扑参数 定量结构性质相关性 溶解度 辛醇/水分配系数 卤代烷烃 |
Topological research on the lgS_w and lgK_(ow) of halogenated hydrocarbons |
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| YUE Wei,DU Xi-hua. Topological research on the lgS_w and lgK_(ow) of halogenated hydrocarbons[J]. Ceramics Science & Art, 2006, 0(4) |
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| Authors: | YUE Wei DU Xi-hua |
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| 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=-0.340~0L 0.177~1L 0.444~0X-0.098~2X 0.279~4X 0.126K_2 0.920.The lgS_w,for the 36 halogenated hydrocarbons,was also correlated with the following multiple regression equations:lgS_w=-0.447~0L 0.168~1L 1.747~0X-1.062~1X-0.832~2X 0.558~6X 0.269K_2-0.684.The results show that all the correlation coefficients are larger than 0.94. |
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| Keywords: | topological parameter QSPR lgS_w lgK_ow halogenated hydrocarbons |
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