酰胺水化作用的富里埃红外光谱研究及其SCFPPP计算

FOURIER INFRARED STUDY ON THE HYDRATION OF AMIDES AND SCFPPP CALCULATIONS

本文用富里埃红外光谱仪研究了酰胺水化作用引起的红外光谱变化。用SCFPPP方法对五种酰胺进行了计算。含水酰胺的羰基伸缩振动频率向低波数的位移与酰胺和水分子间的氢键强度成正比。其氢键强度与羰基上氧原子的净电荷密度成正比,与酰胺分子的HOMO轨道能量成反比。

In this paper, the changes of C = O stretching vibration for amides resulted by the hydration of amides have been researched by infrared spectrograph. The displacements of C = O stretching frequency of aquiferous amides are due to the formation of hydrogen bond between C= O and water. In addition, the displacement of C = O absorption peak is in proportion to the hydrogen bond strength. The calculations of various amides have been carried out with SCFPPP programs. The results indicate that the strength of hydrogen bond between amides and water is in proportion to the net charge density of oxygen atom of C = O and inversely proportion to the HOMO orbital energy of amides.