N-苯基马来酰亚胺的量子化学研究

Quantum-chemical Studies on N-phenyl Malemide

以苯胺和马来酸酐为原料,采用2步法合成了N-苯基马来酰亚胺(NPMI),并进行了FTIR和1H NMR表征。采用量子化学中密度泛函理论(DFT)方法,在B3LYP/6-31G水平上优化了N-苯基马来酰亚胺的几何构型,并与原料的优化几何构型参数进行了对比。研究表明NPMI为平面对称结构。研究了NPMI分子的IR和1H NMR理论计算图谱,其结果与实验值相吻合。

N-phenyl malemide （NPMI） was synthesized with two-step method from maleic anhydride and aniline. The synthesized NPMI were characterized by FTIR and 1^H NMR. The geometric structures, electron densities, vibration analysis of NPMI were calculated at B3LYP/6-31G level. The geometric structure of NPMI was plane symmetric structure. The results of calculation on IR and 1^H NMR were essentially consistent with experimental values.