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Substituent Effects on the Hydrogen Bonding between 4-Substituted Phenols and HF,H₂O,NH₃

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【Author】 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

【机构】 Department of Chemistry； University of Science and Technology of China； University of Science and Technology of China Hefei； Anhui 230026； China； Hefei； China； National Laboratory of Applied Organic Chemistry； Lanzhou University； Lanzhou； Gansu 730000；

【Abstract】 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.更多还原

【关键词】 non-covalent interaction； hydrogen bonding； substituent effect； density function theory；
【Key words】 non-covalent interaction； hydrogen bonding； substituent effect； density function theory；

【基金】 ProjectsupportedbytheMinistryofScienceandTechnology ,ChineseAcademyofSciencesandtheNationalNaturalFoundationofChina (No .2 0 2 72 0 5 7)

【文献出处】 Chinese Journal of Chemistry ,中国化学(英文版) , 编辑部邮箱 ,2003年11期

【分类号】O625

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Substituent Effects on the Hydrogen Bonding between 4-Substituted Phenols and HF,H2O,NH3

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Substituent Effects on the Hydrogen Bonding between 4-Substituted Phenols and HF,H₂O,NH₃