| 摘要: |
| 用结构信息连接性指数mL研究了卤代苯的沸点与分子结构之间的定量关系。提出了计算有机物分子中成键原子点价δz*/i的新方法。基于δz*/i和分子图的邻接矩阵,建构了一个新的结构信息连接性指数mL（m=0,1,2）,并研究了mL指数与卤代苯沸点的相关性。结果表明,mL指数与卤代苯的沸点具有良好的性质相关性,其相关性明显优于mXv指数（Kier指数）。以mL（m=0,1,2）,lgmL（m=0,1,2）和相对分子质量MW为自变量的六元和七元回归方程的相关系数分别为0.999 1和0.999 6,其对卤代苯沸点的预测结果非常令人满意。 |
| 关键词: 结构信息连接性指数 卤代苯 沸点(b.P.) 相关性 |
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| 基金项目:西北农林科技大学科研专项基金项目（08080240） |
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| Quantitative relationship between boiling points and molecular structure of halogeno-benzene compounds |
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| Abstract: |
| Researches on the quantitative relationship between boiling points and molecular structure of halogeno benzene compounds based on moleculas structure information connectivity index mL are made.Based on the new atomic delta δz*/iproposed in this paper,and the adjacency matrix of molecular topological graph,a novel molecular structure information connectivity index mL（m= 0,1,2）is constructed.Relativity between the topological indexes mL（m=0,1,2）and boiling points of halogeno benzene compounds is studied.The results show that for the boiling points of halogeno benzene compounds the topological indexes mL（m=0,1,2）have good structure property correlativities and these correlativities are even better than those of the topological indexesmXv( Kier’s indexes).The correlation coefficients of the six and seven variable regression equations with mL （m=0,1,2）,1g mL（m=0,1,2）and MW (relative molecular weight) as independent variable are 0.999 1,0.999 6,respectively.The predicted results are very satisfactory. |
| Key words: molecular structure information connectivity index,halogeno-benzene compound,boiling point(b.p.),correlativity |
