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通过对杂原子染色给出每个非氢原子的序数 (fi) ,它对分子中非氢原子实现唯一性表征 .基于邻接矩阵和fi建立新的连接性指数 (mF) ,其中 1F对烷烃及其衍生物具有良好的结构选择性 ,拟合 42种烷基衍生物的标准生成焓(ΔfHθm)与 1F的直线与曲线方程为 :-ΔfHθm=- 131.98+10 1.76 1F ,r=0 .9884,-ΔfHθm=- 2 4.5 5 +2 7.34 1F1.75,r=0 .995 6 .相关性明显优于文献报道的研究结果 (其r为 0 .2 930 ) .
The number of each nonhydrogen atom (fi) is given by heteroatomic staining, which uniquely characterizes the non-hydrogen atoms in the molecule. A new connectivity index (mF) is established based on the adjacency matrix and fi, where 1F for alkanes and The derivatives have good structural selectivity. The linear and curve equations of the standard enthalpies of formation (ΔfHθm) and 1F of 42 alkyl derivatives are as follows: -ΔfHθm = -131.98 + 10 1.76 1F, r = 0.9884, -ΔfHθm = - 2 4.5 5 +2 7.34 1F1.75, r = 0.995 6. The correlation was significantly better than the reported results (r = 0.2930).