| Substituent Effects on the Hydrogen Bonding between 4-Substituted Phenols and HF, H2O, NH3 |
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| 作者姓名： | 程宇辉 傅尧 刘磊 郭庆祥 |
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| 作者单位： | DepartmentofChemistry,UniversityofScienceandTechnologyofChina,Hefei,Anhui230026,China |
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| 基金项目： | ProjectsupportedbytheMinistryofScienceandTechnology ,ChineseAcademyofSciencesandtheNationalNaturalFoundationofChina (No .2 0 2 72 0 5 7) |
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| 摘 要： | Density function theory UB3LYP/6-31 g(d) calculations were performed to study the hydrogen bonds between para-substituted phenols and HF, H2O, or NH3. It revealed that many properties of the non-covalent complexes, such as the interaction energies, donor-acceptor distances, bond lengths and vibration frequencies, showed well-defined substituent effects. Therefore, from the substituent effects not only the mechanism of a certain non-covalent interaction can be better understood, but also the interaction energies and structures of a certain non-covalent complex, which otherwise might be very hard or resource-consuming to estimate, can be easily predicted.
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| 关 键 词： | 氢键 4-取代苯酚 HF H2O NH3 非共价相互作用 密度函数理论 |
Substituent Effects on the Hydrogen Bonding between 4-Substituted Phenols and HF,H_2O,NH_3 |
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| CHENG,Yu-Hui a FU,Yao a LIU,Lei a GUO,Qing-Xiang,a,b a.Substituent Effects on the Hydrogen Bonding between 4-Substituted Phenols and HF, H2O, NH3[J].Chinese Journal of Chemistry,2003,21(11):1433-1439. |
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| Authors: | CHENG Yu-Hui a FU Yao a LIU Lei a GUO Qing-Xiang a b a |
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| Institution: | CHENG,Yu-Hui a FU,Yao a LIU,Lei a GUO,Qing-Xiang,a,b a Department of Chemistry,University of Science and Technology of China,Hefei,Anhui 230026,China b National Laboratory of Applied Organic Chemistry,Lanzhou University,Lanzhou,Gansu 730000,China |
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| Abstract: | Density function theory UB3LYP/6-31+g(d) calculations were performed to study the hydrogen bonds between para -substituted phenols and HF,H_2O,or NH_3. It revealed that many properties of the non-covalent complexes,such as the interaction energies,donor-acceptor distances,bond lengths and vibration frequencies,showed well-defined substituent effects. Therefore,from the substituent effects not only the mechanism of a certain non-covalent interaction can be better understood,but also the interaction energies and structures of a certain non-covalent complex,which otherwise might be very hard or resource-consuming to estimate,can be easily predicted. |
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| Keywords: | non-covalent interaction hydrogen bonding substituent effect density function theory |
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