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运用G94W量子化学程序包,在HF/6-31G基组水平上对酰胺(DMF、DMA、HCONH_2、HCONHCH_3、CH_3CONH_2)与苯酚形成的系列氢键复合物(看作超分子)进行从头计算研究。根据计算结果探讨复合物的稳定性、施体和受体间的电荷转移及几何参数变化等规律。结果表明苯酚与上述一系列酰胺都可形成稳定的氢键复合物,其稳定性次序为CH_3CONH_2～HCON-HCH_3>HCONH_2>DMA>DMF。结果还表明形成氢键复合物的过程包含着电荷转移,电荷由供体酰胺转移到受体苯酚中,酰胺中的C=O键长和苯酚中的O-H键长都明显有规律性地变长。计算结果与实验规律相符。
Ab initio calculations were performed on a series of hydrogen-bonded complexes of amides (DMF, DMA, HCONH_2, HCONHCH_3, CH_3CONH_2) with phenol (as supramolecules) using the G94W Quantum Chemistry Package at HF / 6-31G base group level. The stability of the complex, the charge transfer between donor and acceptor and the change of geometrical parameters are discussed according to the calculated results. The results showed that both the phenol and the series of amides could form stable hydrogen bond complexes with the order of stability as CH_3CONH_2 to HCON-HCH_3> HCONH_2> DMA> DMF. The results also show that the process of forming a hydrogen bonding complex involves charge transfer and charge transfer from the donor amide to the acceptor phenol. The C = O bond length in the amide and the OH bond length in the phenol all apparently regularly increase . The calculation results are consistent with the experimental rules.