一种新的分子拓扑指数的意义及应用

一种新的分子拓扑指数的意义及应用 Signification and Application of a Novel Molecular Topological Index 王振东 WANG Zhen-dong 1 1 2 3 first-author 黄运平 HUANG Yun-ping 1 1 2 3 杨锋 YANG Feng 1 1 2 3 周培疆 ZHOU Pei-jiang 2 1 2 3 武汉科技学院环境与化学工程系 武汉科技学院环境与化学工程系 Department of Environment and Chemical Engineering, Wuhan Institute of Science and Technology Department of Environment and Chemical Engineering, Wuhan Institute of Science and Technology 武汉大学资源与环境科学学院,湖北,武汉,430073 武汉大学资源与环境科学学院,湖北,武汉,430073 College of Resources and Environmental Sciences, Wuhan University College of Resources and Environmental Sciences, Wuhan University ,湖北,武汉,430073 ,湖北,武汉,430073 定义了原子核外电子平均能量Ei,结构半径Ri,并通过邻接矩阵定义了新的分子拓扑指数B和系列拓扑指数pB ,把原子间的相互作用情况推广到非相邻原子间的相互作用 ,同时在此基础上进一步提出了系列拓扑指数pB .用 pB对CHmXn 和SiHmXn 型化合物的热力学性质进行了相关性研究 ,其相关系数均在 0 .95以上 ,而pB与卤代烷的标准生成焓的多元相关系数也在 0 .96以上 The average energy of an atomic outer-shell electrons and the atomic structural radius were proposed in this paper. A novel topological index B was defined based the adjacency matrix, and a multi-order indices were put forward. The definitions not only adjacent atomic interaction but also in-adjacent atomic interaction are taken into account. Thermodynamic properties of the compounds of CH mX n, SiH mX n（X=F,Cl,Br,I,m+n=1-4） and alkyl halides were studied with pB and pB 1. The quite good QSPR models have been obtained. The correlative coefficients between pB and the standard formative enthalpies of methyl halides and silicon halides are larger than 0.95, and the correlative coefficient in multiply linear regression between pB and the standard formation enthalpies of alkyl halides is larger than 0.96. 平均能量 结构半径 键参数 拓扑指数 average energy structure radius bond parameter topological index O641 国家自然科学基金资助项目 （2 0 1770 18）;湖北省教育厅资助项目 （2 0 0 3B0 0 1） 2003-04-01 2021-04-01 4