分子树拓扑指数与卤代烷热力学性质的相关关系

Correlative between Autocorrelation Topological Index of Molecular Tree and Thermodynamic Properties for Alkyl Halides

提出分子树自相关拓扑指数 ( mF)及其叶指数 ( mFY)、干枝指数 ( mFC) .用1FY 对 1 0 4种卤代烷呈现唯一性表征 ,其中1FY,1FC 与 1 0 4种卤代烷标准生成焓的复相关系数为 0 9994,与 85种卤代烷标准生成自由能的复相关系数为 0 9989.

A novel topological index-autocorrelation topological index ( mF) of molecular tree and its trunk-branch index ( mF C),leaf index ( mF Y ) are derived in this paper. The first order index ( 1F Y ), which is easy to calculate and has good discrimination, has excellent correlativity for the standard molar enthalpies of formation and the standard molar free energies of formation of 104 or 85 alkyl halides, their coefficients of correlation are all over 0 99. Their bivariate correlation coefficients between 1F Y, 1F C and Δ fH θ m , Δ fG θ m are 0 999?4, 0 998?9, respectively. The calculated values are in good agreement with experimental data.