摘要
新建议的拓扑指数F′考虑了分子的图形特征,顶点原子的性质,顶点原子与相邻原子的键合情况,并以矩阵的形式把这些特征表达出来。n个原子构成的体系通过矩阵运算可得到包含n项的多项式,其中,每一项对应一个顶点原子对F′的贡献,从而赋予了拓扑指数F′明确的物理意义。用F′研究一些烷基苯的标准生成焓,得到了令人满意的结果。
The topolgical index F' proposed in this paper dealed with the feature of molecule graph, the property of vertical atom and the bonding of atoms connected to each other. Matrices were used to represent these characters. By means of matrix operation, a polynomial of n terms is obtained. Each term expresses the contributions of the atom to F'. and gives F' definite physical meaning. The correlation of F' and the standard enthalpies of formation for a series of alkyl benzenes was examined. The correlation Coefficient was determined as r = 0.999964
出处
《有机化学》
SCIE
CAS
CSCD
北大核心
2000年第3期410-414,共5页
Chinese Journal of Organic Chemistry
基金
国家自然科学基金
关键词
拓扑指数F'
烷基苯
标准生成焓
相关性
结构
topological index F′, alkylbenzenes, standard formative enthalpies, conrrelation
