N-(4-氨基苯基)马来酰亚胺分子结构、光谱和热力学性质的理论研究

The Theoretical Study on Molecular Structure,Spectra and Thermodynamic Properties of N-(4-aminophenyl) Maleimide

N-(4-氨基苯基)马来酰亚胺是一种新合成的NPMI类化合物,在B3LYP/6-311+G*水平对N-(4-氨基苯基)马来酰亚胺分子进行几何结构优化和频率、热力学性质计算,得到它的红外光谱、拉曼光谱和不同温度下的热力学性质.结果显示,该分子中氨基(—NH2)上的N与六元环成177.7°的二面角,五元环和六元环两个平面成90.0°的垂直构型,整个分子结构不具有对称性;热容、熵、焓等热力学性质与温度之间存在着很好的函数关系式.

N-（4-aminophenyl） maleimide is a novel synthesized NPMI compounds. The geometric structure of N-（4-aminophenyl） maleimide molecule was optimized. The frequency and thermodynamic properties of N-（4-aminophenyl） maleimide molecule were calculated at B3LYP/6311＋G＊ level, its IR spectrum, Raman spectrum and thermodynamic properties at different temperatures were obtained. The result shows that the N on the amino（-NH2） in the molecule produces a dihedral angle about 177.7° with the sixmenbered ring,