过渡金属卤化物的QSPR研究  

The connectivity topological research for transition element halide

作　　者：周莲[1] 

机构地区：[1]青海民族学院化学系,青海西宁810007

出　　处：《西南民族大学学报（自然科学版）》2005年第1期57-59,共3页Journal of Southwest Minzu University(Natural Science Edition)

摘　　要：定义一个原子势Xi=Zi/(?)i2,并以X、X2、xp20为独立参量,通过回归方法与过渡金属卤化物的标准生成焓(-△fHmθ)建立预测模型:-△fHmθ(-kJ·mol1)=878.685+21.282X+1.000X2-21.462xp20,其相关系数为R=0,992,预测表明该模型的原理简单,方法实用,结果可靠.In this paper, three parameters X, X2, xp20 are used to be correlated on the standardenthalpies of transition element halide. And the liner regression equation is set up by the least square method: -ΔfHmθ(-kJ·mol-1)=878.685+21.282X+1.000X2-21.462xp20. The new indices have a highercalculation accuracy. It is concluded that the indices bear good structure selectivity and property relativity. It has been demonstrated that the method possesses the advantage of easy computation and clear physical significance.

关 键 词：过渡金属 原子势 卤化物 标准生成焓 

分 类 号：O6-051[理学—化学]