| 拓扑指数mV与无机氢化物pKa1的关系 |
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| 引用本文： | 徐士友. 拓扑指数mV与无机氢化物pKa1的关系[J]. 合肥工业大学学报(自然科学版), 2006, 29(3): 272-274 |
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| 作者姓名： | 徐士友 |
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| 作者单位： | 巢湖学院,化学系,安徽,巢湖,238000 |
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| 基金项目： | 安徽省教育厅自然科学基金 |
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| 摘 要： | 文章构建了拓扑指数mV,用其0阶(0V)指数、1阶指数(1V)和(xA-xH)2,与13种无机氢化物的pKa1值关联,拟合成3个回归方程,其相关系数与复相关系数分别为0.994 2、0.995 5和0.995 1,预测取得了较好的结果。
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| 关 键 词： | 价电子轨道平均能量 平均能级 无机氢化物 拓扑指数 |
| 文章编号： | 1003-5060(2006)03-0272-03 |
| 修稿时间： | 2005-07-18 |
Relationship between the topological index mV and pKa1 of inorganic hydrides |
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| XU Shi-you. Relationship between the topological index mV and pKa1 of inorganic hydrides[J]. Journal of Hefei University of Technology(Natural Science), 2006, 29(3): 272-274 |
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| Authors: | XU Shi-you |
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| Abstract: | In this paper,the topological index()~mV is proposed.Using()~0V,()~1V,and(x__A-x_H)~2,some regression equations of pKa__1 of inorganic hydrides are set up.Their correlation coefficient and multiple correlation coefficient are 0.994 2,0.995 5 and 0.995 1,respectively.Good prediction results are gained based on the proposed topological index. |
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| Keywords: | average energy of valence electron orbital average energy level inorganic hydride topological index |
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