| 卤代烷第一电离能的自相关拓扑研究 |
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| 引用本文： | 冯长君.卤代烷第一电离能的自相关拓扑研究[J].化学物理学报(中文版),2001,14(6). |
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| 作者姓名： | 冯长君 |
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| 作者单位： | 徐州师范大学化学系,徐州,221006
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| 摘 要： | 基于有机物系统命名法的原子序数(gi)及其染色序数(gi′)对分子中非氢原子具有优异的选择性,并能反映其所处的化学环境.1阶原子序数自相关拓扑指数(1G)及其染色指数(1G′)定义为:1G=∑(gi·gi)-1、 1G′=∑(gi′·gi′)-1.它们不仅计算简单, 而且对烷烃、卤代烃的同分异构体的区分能力优于著名的Kier指数(1Xv).27种卤代烷第一电离能(Ip)的递变规律可表征为: Ip=7.4545-0.79341G′-0.70671G +1.5514Xp, 其复相关系数为0.9982, 优于文献的0.9976.估算结果较好.
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| 关 键 词： | 原子序数 自相关拓扑指数 卤代烷 电离能 Kier指数 |
Autocorrelation Topological Research of the First Ionization Potentials for Haloalkanes |
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| Feng Changjun.Autocorrelation Topological Research of the First Ionization Potentials for Haloalkanes[J].化学物理学报(中文版),2001,14(6). |
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| Authors: | Feng Changjun |
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| Abstract: | The atomic ordinal numbergiand its colouring numbergi′based on the systematic nomenclature of organic compound have excellent selectivity for non-hydrogen atom in organic molecules, and mirror its chemical surroundings. The first order autocorrelation topological index 1Gand its colouring index1G′of atomic ordinal number are defined as:1G=∑(gigj)-1,1G′=∑(gi′gj′)-1.1Gand1G′are very easy to be calculated and have good discrimination (better than the famous Kier′s index1Xv) between isomeric alkanes and haloalkanes. It can be expressed as following equation for the change rule of the first ionizating potentialIpfor 27 haloalkanes: Ip=7.4545-0.79341G′-0.70671G+1.5514Xp, R =0.9982 WhereXpis the electronegativity of halogen atom. This correlativity is surpass than that of the literature. The estimated results by above equation are satisfactory. |
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| Keywords: | Atomic ordinal number Autocorrelation topological index Haloalkane Ionization potential Kier′s index |
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