高等学校化学研究 ›› 2002, Vol. 18 ›› Issue (3): 348-353.
Substituent Effects on the Hydrogen Bonding Between Phenolate and HF, H2O and NH3
FANG Ying, LIU Lei, GUO Qing-xiang
- Department of Chemistry, University of Science and Technology of China, Hefei 230026, P. R. China
Substituent Effects on the Hydrogen Bonding Between Phenolate and HF, H2O and NH3
FANG Ying, LIU Lei, GUO Qing-xiang
- Department of Chemistry, University of Science and Technology of China, Hefei 230026, P. R. China
摘要： B3LYP/6-31+g(d) calculations were performed on the hydrogen bonded complexes between substituted phenolates and HF, H2O as well as NH3. 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.