关键词: 苯酚, 酰胺, 氢键, 从头计算法, 复合物

The study on hydrogen bonding comlexes (considered as super molecules) formed from phenol and a series of amides was carried out using ab initio calculation at HF/6-31G basis set level (G94W package). The regularities of the stability, the charge transfer between the doner and accepter, and the change of geometric parameters of the complexes were investigated. The results show that some stable complexes can form from phenol and amides (DMF, DMA, HCONH2, HCONHCH3 and CH3CONH2) via hydrogen - bonding. The stability of the complexes is in the order: CH3CONH2～HCONHCH3＞HCONH2＞ DMA＞DMF. The calculation results also show that there is an obvious charge transfering in the process of forming the complex, and the charges transfer from the amides to phenil. In addition, the lengths of C=O in the amides and O-H in the phenol are increased obviously. The callculation results are well consistent with the experiments.

Key words: PHENOL, AMIDES, HYDROGEN BONDS, AB INITIO CALCULATION, COMPLEX