【摘要】 根据分子中原子与原子的不同邻接情况 ,重新定义了关联矩阵的矩阵元 ,并在此基础上定义了矩阵形式的多阶F指数pF .多阶F指数pF考虑了分子中每一顶点原子的特性及顶点原子与其它原子的多种相互作用 .采用系列指数 pF中的F ,0 F′ ,1F′和2 F′对烷烃、烯烃、烷基苯共 14 4个碳氢化合物的标准生成焓进行相关研究 ,相关系数均大于 0 98,与卤化钛化合物TiXn(n =1～ 4,X =F ,Cl,Br,I)的标准生成焓的相关系数也在 0 99以上更多还原

【Abstract】 Based on different adjoining method among atoms in molecule, a novel matrix element of incidence matrix was defined and a multi-order index pF ( pF′) was put forward. F=∑ni=1β i, pF=∑ni=1 pC i=∑ni=1β i∑rj=1 pX ij[ pF′=∑ni=1 pC i′=∑ni=1β i(∑rj=1 pX ij) 1/2],where p stands for the number of bonds from ith to jth bond. pF ( pF′) was correlative with every atomic feature, the connective cases between atoms in molecule. The values of F, 0F′, 1F′ and 2F′ were calculated, the linear relationships between F, 0F′, 1F′ or 2F′ and standard formative enthalpies for 144 hydrocarbons including saturated paraffins, unsaturated alkenes and alkylbenzenes were obtained, and the correlation coefficients were larger than 0.98. Also, the correlation coefficient between F, 0F′ or 1F′ and standard formative enthalpies for TiX n (n=1～4, X=F, Cl, Br, I) was above 0.99.更多还原