| 基团距离参数和连接性指数对烷烃折光指数的拓扑研究 |
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| 引用本文： | 堵锡华.基团距离参数和连接性指数对烷烃折光指数的拓扑研究[J].南京理工大学学报(自然科学版),2006,30(1):106-109. |
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| 作者姓名： | 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： | 江苏省高校自然科学基金;江苏省徐州市科技情报研究项目;徐州教育学院校科研和教改项目 |
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| 摘 要： | 运用定量结构一性质相关技术研究了81个烷烃分子的折光指数与分子结构间的定量关系。利用原子特征值建构一种新的基团距离参数和连接性指数^mX。通过多元回归的方法建立了^mX与折光指数的定量结构性质相关模型。对烷烃折光指数的计算结果表明，估算值与实验值较为吻合，平均相对误差为0．17％。研究工作表明基团距离参数和连接性指数在一起使用可以更好地反映出烷烃的构效关系。
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| 关 键 词： | 基团距离参数 连接性指数 折光指数 定量结构-性质相关性 烷烃 |
| 文章编号： | 1005-9830(2006)01-0106-04 |
| 收稿时间： | 2004-03-15 |
| 修稿时间： | 2005-10-11 |
Topological Research of Group Distance Parameter and Connectivity Index to Refractive Index of Alkanes |
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| DU Xi-hua.Topological Research of Group Distance Parameter and Connectivity Index to Refractive Index of Alkanes[J].Journal of Nanjing University of Science and Technology(Nature Science),2006,30(1):106-109. |
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| Authors: | DU Xi-hua |
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| Institution: | Department of Chemistry, Xuzhou Education College, Xuzhou 221006, China |
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| Abstract: | The relationship between the refractive index and molecular structure of 81 alkanes was studied by quantitative structure-property relationship method(QSPR).Based on the atomic characteristic value,a novel group distance parameter and connectivity index()~mX were set up.By multiple regression analysis,a reasonable model was developed for predicting the refractive index of alkanes.The results from computing the refractive index of alkanes were in good agreement with the experimental data.The mean relative deviation was 0.17 %.The studies indicate that the structure-property relationship of alkanes can be well reflected by the group distance parameter and connectivity index()~mX. |
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| Keywords: | group distance parameter connectivity index refractive index quantitative structure-property relationship alkane |
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