一种新的拓扑指数对碱金属卤化物的QSPR 研究  

QSPR Study of Alkali Halides with a New Topological Index

作　　者：金建华 吴启勋 李傲 JIN Jian-hua;WU Qi-xun;LI Ao(School of Chemistry and Chemical Engineering,Qinghai University for Nationalities,Xining Qinghai,810007)

机构地区：[1]青海民族大学化学化工学院,青海西宁810007

出　　处：《山西大同大学学报（自然科学版）》2020年第6期11-15,共5页Journal of Shanxi Datong University(Natural Science Edition)

基　　金：青海民族大学校级项目[2018XJQ05]。

摘　　要：为了进一步探究碱金属卤化物结构与性质的关系,基于成键原子的电负性、成键原子价电子轨道能级和原子半径,定义了一个结构特征参数δi,并在Randic拓扑指数基础上构建了具有优良的结构选择性拓扑指数mV,对碱金属卤化物理化性质进行定量结构与性质关系(QSPR)研究,并采用回归分析方法建立了新拓扑指数与碱金属卤化物的标准摩尔熵、晶格能、标准摩尔生成焓等理化性质的QSPR模型,模型的相关系数均大于0.950,表明新构建的拓扑指数对碱金属卤化物理化性质预测能力强,对碱金属卤化物的结构差异具有良好的区分能力。In order to further explore the relationship between the structure and property of the alkali metal halide,based on the bonding atom electronegativity,valence electron orbital energy level and atomic radius,it defines a structure characteristic parameters of the delta.And on the basis of Randic topological index,topological index of mV is constructed with excellent structure selectivity.It studies thermodynamic properties of alkali metal halide by quantitative structure and property relationship(QSPR),and by using regression analysis method it establishes the connectivity topological index and standard molar entropy of alkali metal halide,lattice energy,standard molar enthalpy of QSPR models such as physical and chemical properties.The correlation coefficients of the models were all greater than 0.950,indicating that the connectivity topological index has a strong ability to explain the physical and chemical properties of alkali metal halides,and has a good ability to distinguish the structural differences of alkali metal halides.

关 键 词：碱金属 卤化物 拓扑指数 定量结构-性质关系 

分 类 号：O641[理学—物理化学]