| 不饱和链烃沸点的拓扑研究 |
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| 引用本文： | 沐来龙,冯长君.不饱和链烃沸点的拓扑研究[J].有机化学,2004,24(2):173-183. |
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| 作者姓名： | 沐来龙 冯长君 |
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| 作者单位： | 徐州师范大学化学系,徐州,221006 |
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| 基金项目： | 江苏省高校自然科学基金 |
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| 摘 要： | 基于邻接矩阵与边价 (fi)定义边价连接性指数 ( mF) ,其中的0 F ,1 F与 2 94种不饱和链烃 (包括烯烃、炔烃及烯炔烃 )的沸点 (Tb)关联 ,得到良好的数学模型 :ln( 70 0 -Tb) =6 5 2 3 3 1-0 0 0 4880 F2 -0 3 46771 F0 5(n =2 94,R =0 9979,R2 =0 995 8,F =3 490 4,S =5 12 ) ,该回归模型经Jackknife法检验具有总体稳健性 .可以预示 ,该指数将在定量构效关系研究中成为重要参数 .
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| 关 键 词： | 边价连接性指数 不饱和链烃 沸点 定量构效关系 |
| 修稿时间： | 2003年6月23日 |
Topological Study on the Boiling Points of Unsaturated Chain Hydrocarbons |
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| MU,Lai Long FENG,Chang Jun.Topological Study on the Boiling Points of Unsaturated Chain Hydrocarbons[J].Chinese Journal of Organic Chemistry,2004,24(2):173-183. |
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| Authors: | MU Lai Long FENG Chang Jun |
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| Abstract: | On the basis of adjacent matrix and edge valence ( f i ), a novel connectivity index ( mF ) was developed. Among mF , 0 F and 1 F showed good structural selectivity for unsaturated chain hydrocarbons. Correlation cofficients between 0 F , 1 F and the boiling points ( T b) of294 unsaturated chain hydrocarbons (with the number of carbon atoms ranging from 2 to 20) were examined and the following regression formula was obtained: ln(700- T b)=6 52331-0 00488 0 F 2-0 34677 1 F 0 5 ( n =294, R =0 9979, R 2=0 9958, F =34904, S =5 12), which could provide satisfactory estimates and prediction for the boiling points of unsaturated chain hydrocarbons. Furthermore, the model was examined to validate the model robustness with Jackknifed method. All these results showed that the connectivity index ( mF ) of edge valenc was a important parameter in QSPR studies. |
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| Keywords: | connectivity index of edge valence unsaturated chain hydrocarbon boiling point quantitative structure property relationship |
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