| 一个新的拓扑指数用于饱和烷烃的QSPR研究 |
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| 引用本文： | 徐颂华,任碧野,赵鹤平,彭晓春.一个新的拓扑指数用于饱和烷烃的QSPR研究[J].吉首大学学报(自然科学版),1998(1). |
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| 作者姓名： | 徐颂华 任碧野 赵鹤平 彭晓春 |
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| 作者单位： | 华南理工大学材料科学研究所!广州，510641，华南理工大学材料科学研究所!广州，510641，吉首大学物理系!吉首，416000，吉首大学化学系!吉首，416000 |
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| 摘 要： | 在分子图的邻接矩阵和距离矩阵的基础上提出了一个新的拓扑指数Sv,该拓扑指数与饱和烷烃的正常沸点具有较好的性质相关性，且易于计算，并且对饱和烷烃有较好的结构区分能力。
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| 关 键 词： | 图论 拓扑指数 饱和烷烃 QSPR |
A Novel Topological Index and Its Use in QSPR of Alkanes |
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| Xu Songhua, Ren Biye, Zhao Heping, Peng Xiaochun.A Novel Topological Index and Its Use in QSPR of Alkanes[J].Journal of Jishou University(Natural Science Edition),1998(1). |
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| Authors: | Xu Songhua Ren Biye Zhao Heping Peng Xiaochun |
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| Abstract: | A topological index based on the adjacency matrix A and distance matrix D is drived in this paper. The novel index, which is very simple to ca1culate and also has good discrimination between paraffin isomers, is used to correlate paraffin physicochemical properties. The results show that the proposed index correlates well with the normal boiling points (BP) of paraffin. The proposed Sv index promises to be a useful parameter in QSPR/QSAR. |
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| Keywords: | graph theory topological indices paraffin QSPR |
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