用原子序数连接性指数研究烷基衍生物的标准生成焓

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建立析的连接性指数（^mF），其中^1F对烷烃的其 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（△fHm^θ)与 ^1F的直线与曲线方程为：-△fHm^θ=-131.98+101.76^1F,r=0.9884,-△fHm^θ=- 24.55+27.34^1F^1.75,r=0.9956。相关性明显优于文献报道的研究结果（其r为0. 2930)。

Research on the standard enthalpies of formation of alkyl derivatives based on molecular connectivity index of atomic ordinal number

Atomic ordinalnumber (fi), which is coloured for non-carbon atom in molecular topological graph, appears solity for every non-hydrogen atom in molecule. A novel connectivity index (m^F) basedon the adjacency matric and fi is proposed in this paper. 1^F among m^F has excellent selectivity for alkanes and its derivatives. Satisfactory linear and curve equations between 1^F and - △fHθ^m of 42 alkyl derivatives (such as F, Cl, Br, I, OH, NH2, and SH) are developed as follows: - △fHθ^m=-131.98+101.761^7, γ=0.9884; - △fHθ^m - =- 24355+27.371^F^1.75. γ=0.9956. Their correlativities are all even more ideal than that in the reported literature which γ is equal to 0.2930.