| 用密度泛函活性理论和Hammett常数预测单双取代苯酚的酸性 |
| |
| 引用本文： | 刘良红,张鹏飞,黄莺.用密度泛函活性理论和Hammett常数预测单双取代苯酚的酸性[J].物理化学学报,2013,29(3):508-515. |
| |
| 作者姓名： | 刘良红 张鹏飞 黄莺 |
| |
| 作者单位： | 1.School of Pharmacy, Hunan University of Chinese Medicine Changsha Hunan 410208, P. R. China;2.Key Laboratory of Cancer Proteomics of Chinese Ministry of Health, Xiangya Hospital, Central South University, 87 Xiangya Road, Changsha, Hunan 410008, P. R. China |
| |
| 基金项目： | HUANG Ying was supported by the Natural Science Foundation of Hunan Province,China (11JJ5065);Hunan College Student Research Study,Innovative Experiments,China (Xiang Jiao Tong [2011] 272);“Twelfth Five-Year” Key Discipline of Hunan University of Chinese Medicine-Pharmaceutical Analysis Science,China;ZHANG Peng-Fei was supported by the Funds from the Major New Drug Discovery Science and Technology,China (2012ZX09303013-06);National Natural Science Foundation of China (81272609);Public Health Department of Hunan Scientific Research Foundation,China (B2010-004);LIU Liang-Hong was supported by the 2012 Innovation Program of Hunan University of Chinese Medicine for Postgraduate Students,China (2012cx07)~~ |
| |
| 摘 要： | 用从头算和密度泛函理论准确预测分子的酸碱性仍然是一个悬而未决的理论和计算难题. 近年来运用密度泛函活性理论(DFRT)发展的分子静电势和价自然原子轨道等概念为该问题的解决提供了一个简单而有效的途径. 最近我们还提出用Hammett常数预测分子酸碱性, 并发现对苯甲酸衍生物其预测精度与DFRT方法一致. 本文将这两个新方法运用于苯酚衍生物体系以验证其普适性, 一共计算了83个体系. 发现二者均可以得到较好的预测精度, 且DFRT方法比Hammett常数结果稍好. 对进一步从局部和整体角度理解分子性质的起源以及这些性质的决定因素提供了有益启示. 该文同时还验证了Hammett常数求和规则的普适性.
|
| 关 键 词： | 分子酸性 密度泛函活性理论 Hammett常数 分子静电势 自然原子轨道 苯酚 |
| 收稿时间： | 2012-10-11 |
| 修稿时间： | 2012-12-07 |
Molecular Acidity of Singly and Doubly Substituted Phenols:Predictions from Density Functional Reactivity Theory and Hammett Constants |
| |
| LIU Liang-Hong,ZHANG Peng-Fei,HUANG Ying.Molecular Acidity of Singly and Doubly Substituted Phenols:Predictions from Density Functional Reactivity Theory and Hammett Constants[J].Acta Physico-Chimica Sinica,2013,29(3):508-515. |
| |
| Authors: | LIU Liang-Hong ZHANG Peng-Fei HUANG Ying |
| |
| Institution: | 1.School of Pharmacy, Hunan University of Chinese Medicine Changsha Hunan 410208, P. R. China;2.Key Laboratory of Cancer Proteomics of Chinese Ministry of Health, Xiangya Hospital, Central South University, 87 Xiangya Road, Changsha, Hunan 410008, P. R. China |
| |
| Abstract: | |
| |
| Keywords: | Molecular acidity Density functional reactivity theory Hammett constant Molecular electrostatic potential Natural atomic orbital Phenol |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《物理化学学报》浏览原始摘要信息 |
| 点击此处可从《物理化学学报》下载免费的PDF全文 |
|
