气态AB_n型分子标准生成焓的分子拓扑研究  

Molecular topological research on standard enthalpy of formation for ABn compounds in gas state

作　　者：舒元梯[1] 

机构地区：[1]乐山师范学院化学与生命科学系,四川乐山614000

出　　处：《西南民族大学学报（自然科学版）》2007年第1期43-47,共5页Journal of Southwest Minzu University(Natural Science Edition)

基　　金：乐山师范学院资助科研项目

摘　　要：基于元素的电负性,最高主量子数,d价电子数,p价电子数和元素的氧化态,定义了一种原子点价公式,构建了零价项分子连接性指数0x和一阶项分子连接性1X.它们与115种气态ABn型分子标准生成焓-△fHm的线性回归方程为:-△fHm=726.44391x-392.2495 r=0.9794-△fHm=762.76611x-15.97970x-386.7822 r=0.9872结果表明,1X和0X具有良好的结构选择性和性质相关性,可用于预测其它气态ABn型分子的标准生成焓.Based on the elememtal electronegative,bonding p electron number,the valence electron number,main quantum number of the outermost shele orbital in atom,molecular connectivity indexes(0X and 1X)have been developed for research on the standard enthalpies of formation for 115 ABn compounds in gas state in this paper.Their linear regression equations are set up by the least square method:-△fHm=726.44391X-392.2495 r=0.9794-△fHm=762.76611X-15.97970X-386.7822 R=0.9872 It is concluded that the indexes bear good str...

关 键 词：关链词:分子连接性指数 价电子数 最高主量子数 阿尔里德—罗乔电负性 标准生成焓 气态ABn型分子 

分 类 号：O642[理学—物理化学]