| 摘要: |
| 在定义原子的价点价δiY和计算隐氢分子结构图中顶点原子价点价的基础上,根据分子拓扑理论,由δiY构建新的分子结构信息价连接性拓扑指数mωY(m=0,1,2,…,n)和mχY(m=0,1,2,…,n),并用指数研究链烷烃物理化学性质的构效关系(QSPR).发现新的δiY和1ωY、1χY蕴藏丰富的结构信息;δiY和1ωY、1χY揭示了链烷烃化合物与物理化学性质的内在规律;与其他模型相比,新方法物理意义明确,简便实用,结果精度高,可靠性强;新方法的稳健性和预测能力比较高. |
| 关键词: 链烷烃 物理化学性质 价连接性指数 QSPR 模型稳健性 |
| DOI： |
| 投稿时间：2003-03-04修订日期：2003-04-14 |
| 基金项目: |
|
| QSPR Studies on Physico-Chemical Properties of Alkanes |
|
Mao Mingxian1, Yu Xunmin2
|
| (1.Chemistry Department, Wuzhou Normal College, Hezhou, 542800;2.College of Environment Science, Wuhan Institute of Chemical Technology, Wuhan, 430073) |
| Abstract: |
| Based on defining the Atomic characteristic value of δiY and calculating apical valence in latent hydrogen molecular structure graph,two new molecular structure information connectivity indices mωY(m=0,1,2,…,n) and mχY(m=0,1,0,…,n) were set up by δiY according to the molecular topology,and used in the QSPR studies on physico-chemical properties of Alkanes.Some new structure information were found by using these indices.The inner rules in Alkanes and their physico-chemical properties were also discovered by δiY,1ωY and 1χY.Compared with traditional indices,they are easier in computing,clearer in physical interpretation,more convenient in application and more efficiency in robustness and prognosticating. |
| Key words: Alkanes physico-chemical property connectivity index QSPR model robustness |
