链烷烃热力学性质的调和拓扑研究  

Harmonic topological researches of thermodynamic properties for alkanes

作　　者：李鸣建[1] 冯长君[2] 

机构地区：[1]徐州教育学院化学系,江苏徐州221006 [2]徐州师范大学化学系,江苏徐州221009

出　　处：《哈尔滨工业大学学报》2004年第8期1068-1070,共3页Journal of Harbin Institute of Technology

基　　金：江苏省高校自然科学基金资助项目(02KJB15008).

摘　　要：基于Wiener指数(W)建立调和拓扑指数(H),该指数对乙烷至癸烷的149种烷烃呈现惟一性表征.将H、碳原子数(N)与85种链烷烃的标准生成焓(ΔfHmθ)、标准熵(Smθ)、标准生成自由能(ΔfGmθ)关联,线性相关系数依次为0 9966、0 9972、0 9892,非常接近或优于文献结果.表明H是具有良好的结构选择性和性质相关性的拓扑指数.Based on the Wiener index (W), a harmonic topological index (H) is proposed, H has been shown good structure selectivity, and appears uniqueness for 149 alkanes from ethane to decane. The properties such as the standard enthalpies (ΔfHmθ) of formation, the standard entropies (Smθ) and the standard free energies (ΔfGmθ) of formation for 85 alkanes are correlated with H and the number of carbon atoms (N). Their linear correlation coefficients are 0.9966, 0.9972, 0.9892 respectively which highly approach or surpass than that of the literature method. Therefore, H is a novel molecular topological index which has good structural selectivity and highly property correlativity.

关 键 词：WIENER指数 调和拓扑指数 链烷烃 标准生成焓 标准熵 标准生成自由能 构效关系 分子拓扑学 

分 类 号：O623.11[理学—有机化学] O621.24[理学—化学]