Abstract The atomic colouring number (g_i), which characterizes unicity for non-hydrogen atoms of alkanes and its derivative molecules, is proposed in this paper. A novel autocorrelation topological index (¹L) based on g_i, which is very easy to calculate and also has good diserimination for alkanes and alkyl derivatives, is well correlated to the first ionization potential of 27 haloalkanes:
I_P=－1.5316¹L＋9.1682X_P^0.5＋1.1260 n_x^*－6.4537, R=0.9986
Where X_P and n_x^* are the electronegativity and effective principal quantum number of halogen atom. This correlativity surpasses that of the literature reported.
Key words Atomic colouring number, Autocorrelation topological index, Haloalkane, The first ionization potential, Kier^，s index, Quantitative structure-property relationship

李鸣建 冯长君^#
(徐州教育学院化学系 徐州 221006 ^#徐州师范大学化学系 徐州 221116)

摘要 提出了对烷烃及其衍生物分子中非氢原子实现唯一性表征的原子的染色序数(g_i)。基于g_i建立的1阶染色序数自相关拓扑指数(¹L)定义式为：。¹L对于烷烃及其衍生物的同分异构体具有优异的结构差异区分能力。27种卤代烷第一电离能(I_P)与其¹L、卤原子的电负性(X_P)及有效主量子数(n_x^*)的回归方程为：I_P=－1.5316¹L ＋ 9.1682X_P^0.5 ＋ 1.1260 n_x^*－ 6.4537其复相关系数为0.9986，优于文献[11]的0.9976。

关键词 原子染色序数 自相关拓扑指数 卤代烷 第一电离能 Kier指数 定量构效关系

李鸣建 女，45，高级教师，从事物质构效学研究。联系人 E-mail:xzsd_fcj@263.net
江苏省高校自然科学研究(02KJB150008)资助项目。
2002-08-05收稿，2002-11-11修回

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