Substituent Effects on the Hydrogen Bonding Between Phenolate and HF, H_2O and NH_3  

作　　者：FANG Ying LIU Lei GUO Qing xiang 

机构地区：[1]Department of Chemistry,University of Science and Technology of China,Hefei 230026,P.R.China

出　　处：《Chemical Research in Chinese Universities》2002年第3期348-353,共6页高等学校化学研究(英文版)

基　　金：Supported by the National Natural Science Foundation of China(No. 2 9972 0 38)

摘　　要：B3LYP/6 31+g( d ) calculations were performed on the hydrogen bonded complexes between substituted phenolates and HF, H 2O as well as NH 3. It was found that some properties of the non covalent complexes, including the interaction energies, donor acceptor (host guest) distances, bond lengths, and vibration frequencies, could show well defined substituent effects. Thus, from the substituent studies we can not only understand the mechanism of a particular non covalent interaction better, but also easily predict the interaction energies and structures of a particular non covalent complex, which might otherwise be very hard or resource consuming to be known. This means that substituent effect is indeed a useful tool to be used in supramolecular chemistry and therefore, many valuable studies remain to be carried out.B3LYP/6 31+g( d ) calculations were performed on the hydrogen bonded complexes between substituted phenolates and HF, H 2O as well as NH 3. It was found that some properties of the non covalent complexes, including the interaction energies, donor acceptor (host guest) distances, bond lengths, and vibration frequencies, could show well defined substituent effects. Thus, from the substituent studies we can not only understand the mechanism of a particular non covalent interaction better, but also easily predict the interaction energies and structures of a particular non covalent complex, which might otherwise be very hard or resource consuming to be known. This means that substituent effect is indeed a useful tool to be used in supramolecular chemistry and therefore, many valuable studies remain to be carried out.

关 键 词：Noncovalent interaction Hydrogen bonding Substituent effect Density function theory 

分 类 号：O625[理学—有机化学]