| 取代苯甲酸酸性Pka的分子拓扑研究 |
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| 引用本文： | 舒元梯.取代苯甲酸酸性Pka的分子拓扑研究[J].达县师范高等专科学校学报,2006,16(2):19-20,27. |
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| 作者姓名： | 舒元梯 |
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| 作者单位： | 乐山师范学院环境与生命科学系,四川乐山614000 |
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| 摘 要： | 基于元素的Allen电负性,原子成σ键的电子数,原子直接键连的氢原子数目和原子形成离域键时所提供的Pz电子数,建立了一种分子拓扑指数(5X).它与33种取代苯甲酸酸性Pka的线性方程为:Pka=6.9503-0.31485X.结果表明,5X具有良好的结构选择性和性质相关性,可用于预测其他取代苯甲酸性Pka值.
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| 关 键 词： | 分子拓扑指数 Allen电负值 Pka值 相关性 取代苯甲酸 |
| 文章编号： | 1008-4886（2006）02-0019-02 |
| 收稿时间： | 03 27 2005 12:00AM |
| 修稿时间： | 2005-03-27 |
Molecular Topological Research on the Pka Values for Substituted Benzene Carbonic Acid |
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| SHU Yuan-ti.Molecular Topological Research on the Pka Values for Substituted Benzene Carbonic Acid[J].Journal of Daxian Teachers College,2006,16(2):19-20,27. |
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| Authors: | SHU Yuan-ti |
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| Institution: | Department of Environment and Life Science, Leshan Teachers College, Leshan Sichuan 614000, China |
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| Abstract: | On the elemental electronegative,bonded electron number and p electron number of atons,one new molecular topological index(~5X) is developed for research on the Pka values of substiuted benzene carbonic acid and the molecular topological index(~5X) are obtained,i.e.Pka=6.9503-0.3148~5X,r=-0.9991.It is concluded that the indexes near good structure selectivity and property relativity.It can be extended to predict the Pka values of other substituted benzene carbonic acid. |
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| Keywords: | molecular topological index Pka values substituted benzene carbonic acid molecular connectivity and structure properties correlativity |
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