| 无机含氧酸酸性pKa(1)的分子拓朴研究 |
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| 引用本文： | 舒茜.无机含氧酸酸性pKa(1)的分子拓朴研究[J].西南民族学院学报(自然科学版),2004,30(2):152-153. |
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| 作者姓名： | 舒茜 |
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| 作者单位： | 乐山职业技术学院 四川乐山 |
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| 摘 要： | 基于中心原子的价电子数，最高主量子数，中心原子直接键连的氢原子数和非羟基氧原子数，建立了一种分子拓朴指数y，它与27种无机含氧酸酸性pKa（1）的线性方程为：pKa（1）=12.7853-1．2457y．结果表明，y具有良好的结构选择性和性质相关性，可用于预测其它无机含氧酸的酸性pKa（1）值．
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| 关 键 词： | 无机含氧酸 分子拓朴 价电子指数 最高主量子数 pKa（1） 性质相关性 |
| 文章编号： | 1003-2843(2004)02-0152-02 |
| 修稿时间： | 2003年11月28 |
The molecular topological research on pKa(1)for inorganic oxygen acids |
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| SHU Qian.The molecular topological research on pKa(1)for inorganic oxygen acids[J].Journal of Southwest Nationalities College(Natural Science Edition),2004,30(2):152-153. |
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| Authors: | SHU Qian |
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| Abstract: | Based on the valence electron and main quantum number of the outermost shell orbital in center atom, on hydroxy number and oxygen atomic number of inhydroxy in inorganic oxygen acid, one new molecular topological index (y) is developed for research on pKa(1) for 27 inorganic oxygen acids in the paper, with this the linear relationship between pKa(1) of inorganic oxygen acid and the molecular topological index (y) obtained, i.e. pKa(1) = 12.7853-1.2457y, r = -0.9788. It is concluded that the index has good structure selectivity and property relativity. |
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| Keywords: | valence electron main quantum number pKa(1) the molecular topological index correlativity |
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