论文部分内容阅读
基于化合物分子的拓扑图结构建立的分子电负性距边连接性指数 (anovelscalarindexofmolecularelectroneg ativitydistance -edgeconnectivity ,Imedc ,Λ) ,在对有机物的定量构效关系 (QSAR QSPR)研究中 ,具有高度选择性、相关性、稳定性和良好的预测能力 ;本文尝试将其扩展到无机物 :以分子电负性距边连接性指数 (Imedc ,Λ)实现对金属卤代化合物的结构性质的表征及相关研究。运用多元线性回归 (MLR)方法 ,以此分子电负性距边连接性指数建立 2 0个碱金属卤代化合物的晶格能 (U)和 34个过渡族金属卤代化合物的标准生成焓 (ΔfHθ)结构性质相关模型 ,对于碱金属卤代化合物的晶格能相关模型的相关系数为RMX =0 .9732 (n =2 0 ) ,对于过渡族金属卤代化合物的标准生成焓RMX=0 .890 7(n =34) ,取得令人满意的结果
Anovelscalarindexofmolecularelectronegativitydistance -edgeconnectivity (Imedc, Λ), which is based on the topological structure of compound molecules, is highly selective in the QSAR QSPR study of organic compounds. In this paper, we attempt to extend it to inorganic materials: the characterization and related studies on the structural properties of metal halogenated compounds are carried out with the molecular connectivity index (Imedc, Λ). The multivariate linear regression (MLR) method was used to establish the lattice energy (U) of 20 alkali metal halogenated compounds and the standard enthalpy of formation of 34 transition metal halogenated compounds ΔfHθ). The correlation coefficient for the lattice energy correlation model of the alkali metal halogenated compounds is RMX = 0.9732 (n = 20), and the standard enthalpy of formation for the transition metal halogenated compounds is RMX = 0. 890 7 (n = 34), to obtain satisfactory results