N-(4-硝基苯基)马来酰亚胺分子结构、光谱和热力学性质的理论研究

The theoretic study of N-(4-nitrophenyl) maleimide molecule structure,spectrum and thermodynamic properties

N-(4-硝基苯基)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-硝基苯基)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,该分子中两个C=O与五元环在同一个平面内,苯环上硝基中的N—O与六元环也在同一个平面内,五元环与六元环呈129.6°的二面角,整个分子不具有对称性;热容、熵、焓等热力学性质与温度之间存在很好的函数关系式.

The N-（4-nitrophenyl） maleimide was a novel synthesized NPMI compounds. The geometric structure of N-（4-nitrophenyl） maleimide molecule were optimized and the frequency, thermodynamic properties of N-（4-nitrophenyl） maleimide molecule were calculated at B3LYP/6-311＋＋G＋ level, the IR spectrum.Raman spectrum and thermodynamic properties on the differ temperature about N-（4-nitrophenyl） maleimide molecule were obtained. The result shows that the two C=O in the molecule and the five-membered ring was on the same plane, the N--O of the nitryl on the benzene ring and the hexatomic ring was on the same plane too, the five-membered ring and the hexatomic ring become dihedral angle a- bout 129.6°, the total molecule structure were no symmetry; there were good function relation formula between the thermodynamic properties such as heat contain, entropy,enthalpy and temperature.