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| 一种新的分子拓扑指数的意义及应用 | |
| 引用本文： | 王振东,黄运平,杨锋,周培疆. 一种新的分子拓扑指数的意义及应用[J]. 武汉大学学报(理学版), 2003, 49(4): 441-446 |
| 作者姓名： | 王振东 黄运平 杨锋 周培疆 |
| 作者单位： | 1. 武汉科技学院,环境与化学工程系,湖北,武汉,430073;武汉大学,资源与环境科学学院,湖北,武汉,430072 2. 武汉科技学院,环境与化学工程系,湖北,武汉,430073 3. 武汉大学,资源与环境科学学院,湖北,武汉,430072 |
| 基金项目： | 国家自然科学基金资助项目 (2 0 1770 18)，湖北省教育厅资助项目 (2 0 0 3B0 0 1) |
| 摘 要： | 定义了原子核外电子平均能量Ei结构半径Ri，并通过邻接矩阵定义了新的分子拓扑指数B和系列拓扑指数^pB，把原子间的相互作用情况推广到非相邻原子间的相互作用，同时在此基础上进一步提出了系列拓扑指数^pB。用^pB对SiHmXn和SiHmXn型化合物的热力学性质进行了相关性研究，其相关系数均在0．95以上，而^pB与卤代烷的标准生成焓的多元相关系数也在0．96以上． |
| 关 键 词： | 分子拓扑指数 平均能量 结构半径 热力学性质 键参数 结构／性质关系 标准生成焓 |
| 文章编号： | 1671-8836(2003)04-0441-06 |
| 修稿时间： | 2003-04-15 |
Signification and Application of a Novel Molecular Topological Index |
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| WANG Zhen-dong ,HUANG Yun-ping ,YANG Feng ,ZHOU Pei-jiang. Signification and Application of a Novel Molecular Topological Index[J]. JOurnal of Wuhan University:Natural Science Edition, 2003, 49(4): 441-446 | |
| Authors: | WANG Zhen-dong HUANG Yun-ping YANG Feng ZHOU Pei-jiang |
| Affiliation: | WANG Zhen-dong 1,HUANG Yun-ping 1,YANG Feng 1,ZHOU Pei-jiang 2 |
| Abstract: | The average energy of an atomic outer-shell electrons and the atomic structural radius were proposed in this paper. A novel topological index B was defined based the adjacency matrix, and a multi-order indices were put forward. The definitions not only adjacent atomic interaction but also in-adjacent atomic interaction are taken into account. Thermodynamic properties of the compounds of CH mX n, SiH mX n(X=F,Cl,Br,I,m+n=1-4) and alkyl halides were studied with pB and pB 1. The quite good QSPR models have been obtained. The correlative coefficients between pB and the standard formative enthalpies of methyl halides and silicon halides are larger than 0.95, and the correlative coefficient in multiply linear regression between pB and the standard formation enthalpies of alkyl halides is larger than 0.96. |
| Keywords: | average energy structure radius bond parameter topological index |
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