| 取代酚酸性pKa的分子拓扑研究 |
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| 引用本文： | 舒元梯.取代酚酸性pKa的分子拓扑研究[J].西南民族学院学报(自然科学版),2003,29(6). |
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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 乐山614000 |
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| 摘 要： | 基于元素的Pauling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未参与形成离域π键的孤对电子对对数,建立了一种分子拓扑指数(~4x).它与21种取代酚酸性产pKα的线性方程为:11.5258-20.4052.~4x=pKα,结果表明,~4x具有良好的结构选择性和性质相关性,可用于预测其它取代酚酸性pKα值.
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| 关 键 词： | 分子拓扑指数 Pauling电负性 pKa值 相关性 取代酚 |
The molecular topological research on the pKa values for substituted phenols |
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| SHU Yuan-ti.The molecular topological research on the pKa values for substituted phenols[J].Journal of Southwest Nationalities College(Natural Science Edition),2003,29(6). |
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| Authors: | SHU Yuan-ti |
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| Abstract: | On the elemental electronegative, bonded electron number and lone pair electron number of atoms, one new molecular topological index (4x) is developed for research on the pKa values for 21 substituted phenols in this paper. With it, the linear relationship between the pKa values of substituted phenols and the molecular topological index (4x) are obtained, i.e. pKa=11. 5258-20.4052.4x, r=-0.9544. 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 phenols. |
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| Keywords: | the molecular topological index the pKa values substituted phenol molecular connectivity and structure properties correlativity |
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