链烷烃物理化学性质的QSPR研究

QSPR Studies on Physico-Chemical Properties of Alkanes

在定义原子的价点价δYi 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δYi 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δYi和1 ωY、1 χY 蕴藏丰富的结构信息 ;δYi 和1 ωY、1 χY 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 .

Based on defining the Atomic characteristic value of δY i 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 δY i 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 δY i,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.