| 应用QSPR方法计算芳烃的摩尔折射度 |
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| 引用本文： | 王克强,冯瑞英.应用QSPR方法计算芳烃的摩尔折射度[J].陕西理工学院学报(社会科学版),2001(3). |
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| 作者姓名： | 王克强 冯瑞英 |
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| 作者单位： | 洛阳师范学院化学系!河南洛阳471022(王克强)，洛阳市第一高级中学!河南洛阳471022(冯瑞英) |
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| 摘 要： | 根据分子结构的特点 ,用距离矩阵和染色矩阵表征分子中基团的特性和连接性 ,通过探讨芳烃摩尔折射度与分子结构间的定量关系 ,发展一种直接根据分子结构计算芳烃摩尔折射度的方法 .该方法将基团贡献法和拓扑方法有机地结合在一起 ,具有基团贡献法适用范围广和拓扑方法计算结果可靠的特点 .对 2 1 1种烷基苯、烷基萘和烷基联苯的计算结果表明 ,摩尔折射度计算值与实验值的一致性令人满意 ,平均误差 0 55% .
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| 关 键 词： | 芳烃 摩尔折射度 拓扑指数 分子结构 QSPR |
Calculating the Molar Refraction of Aromatic Hydrocarbons Using the Quantitative Structure-Property Relationship |
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| WANG Ke_qiang ,FENG Rui_ying.Calculating the Molar Refraction of Aromatic Hydrocarbons Using the Quantitative Structure-Property Relationship[J].Journal of Shaanxi University of Technology:Social Sciences,2001(3). |
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| Authors: | WANG Ke_qiang FENG Rui_ying |
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| Institution: | WANG Ke_qiang 1,FENG Rui_ying 2 |
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| Abstract: | Based on characteristics and connectivity of the groups in molecules,a method which combined the group contribution method and topological method together was developed,and can be used to calculate the molar refraction of aromatic hydrocarbons from molecular structure.The calculated results show that the calculated molar refraction of aromatic hydrocarbons were in good agreement with the experimental date,and the mean relative deviation was 0 55% for 211 aromatic hydrocarbons (including alkyl benzenes,alkyl naphthalense and diphenylalkanes),and had advantages over the group contribution method. |
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| Keywords: | aromatic hydrocarbons molar refraction topological index molecular structure quantitative structure_property relationship |
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