| 应用量化参数研究羧酸的结构和pKa值的关系 |
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| 引用本文： | 国永敏,李宝宗. 应用量化参数研究羧酸的结构和pKa值的关系[J]. 计算机与应用化学, 2008, 25(4) |
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| 作者姓名： | 国永敏 李宝宗 |
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| 作者单位： | 苏州大学独墅湖校区化学化工学院,江苏,苏州,215123;苏州大学独墅湖校区化学化工学院,江苏,苏州,215123 |
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| 基金项目： | 国家自然科学基金，江苏高校国家级有机化学重点学科培育点经费的资助项目 |
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| 摘 要： | 应用密度泛函B3LYP/6.311 G**法得30种羧酸分子的优势构象,再计算羧酸-水构成的氢键复合物,获得优势构象和复合物的结构参数,并将这些参数与羧酸pKa值相比.羧基C-O键长、羧基氢自然键轨道电荷以及复合物的氢键键长和结合能等参数,与羧酸pKa实验值具有良好的线性关系.以水为探针分子获得氢键复合物结构参数的方法,可预期在预测其它含有酸性基团化合物酸性的强弱方面推广应用.
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| 关 键 词： | 羧酸 pKa 密度泛函理论方法 氢键复合物 氢键键长 |
Correlation analysis of structures and pKa values of carboxylic acids by quantum-chemical descriptors |
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| Guo Yongmin,Li Baozong. Correlation analysis of structures and pKa values of carboxylic acids by quantum-chemical descriptors[J]. Computers and Applied Chemistry, 2008, 25(4) |
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| Authors: | Guo Yongmin Li Baozong |
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| Abstract: | The structures of 30 carboxylic acids and carboxylic acids-water complexes are optimized at B3LYP/6-311 G(?)level to obtain structural parameters.Several parameters,such as the C-O bond length and the natural atomic charge on hydrogen atom of car- boxylic group,the hydrogen-bond length and binding energy of hydrogen-bonded complexes,are linearly correlated with known experi- mental pKa values of carboxylic acids.This study suggests that calculated parameters of hydrogen-bonded complexes with water as a single probe molecule may be extended to determine the acidity of other compounds with acidic functional group. |
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| Keywords: | pKa |
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