| 定量结构-性质关系(QSPR)研究 --利用新的分子拓扑指数预测烯烃热力学函数 |
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| 引用本文： | 吕瑶姣,刘跃龙.定量结构-性质关系(QSPR)研究 --利用新的分子拓扑指数预测烯烃热力学函数[J].武汉科技学院学报,2002,15(1):20-22. |
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| 作者姓名： | 吕瑶姣 刘跃龙 |
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| 作者单位： | 1. 湖南大学,环境科学与工程系,湖南,长沙,410082
2. 湖南大学,化学化工学院,湖南,长沙,410082 |
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| 摘 要： | 基于分子键距矩阵和键联矩阵提出一种新的分子拓扑指数γ，计算43种烯烃的γ值并与其热力学函数及沸点相关联，结果表明，该拓扑指数具有很好的性质相关性和结构选择性。
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| 关 键 词： | 定量结构－性质关系 分子拓扑指数 烯烃 热力学函数 |
| 文章编号： | 1009-5160(2002)01-0020-03 |
| 修稿时间： | 2001年11月23 |
Studies on Quantitative Structure-property Relationships (QSPR)--A Novel Topological Molecular Index Y Used for Thermodynamical Functions of Alkenes |
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| LU Yiao-jiao,LIU Yue-long.Studies on Quantitative Structure-property Relationships (QSPR)--A Novel Topological Molecular Index Y Used for Thermodynamical Functions of Alkenes[J].Journal of Wuhan Institute of Science and Technology,2002,15(1):20-22. |
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| Authors: | LU Yiao-jiao LIU Yue-long |
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| Institution: | LU Yiao-jiao1,LIU Yue-long2 |
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| Abstract: | A novel topological index called Y-index is developed based simultaneously on the bond distance and bond adjacent matrices for a molecular. The topological index Y is of good resolution and high recognition for various molecular structures and of good relationship with the physical properties and thermodynamical function, such as combustion heat, formation heat, boiling points, of 43 alkenes. The results show that the Y-index is applicable to QSPR studies with good selection and high relation. |
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| Keywords: | QSPR study topological molecular index Y structural selectivity thermodynamical functions of alkenes |
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