中文摘要：

四氨基钴酞菁作为一种很有前途的光敏剂,其光谱研究具有十分重要的意义。以密度泛函的B3LYP/3-21G＊方法对四氨基钴酞菁的四种构型进行结构优化,计算出最稳定结构的能量,并模拟计算四氨基钴酞菁的红外光谱,模拟得出的红外光谱与实验所得的振动带有很好的拟合性。

英文摘要：

Four amino cobalt phthalocyanine is a promising photosensitizer,so the study of its spectrum is of great significance.The density functional B3LYP/3-21G＊ method was used in optimizing the structure of the four configurations of four amino cobalt phthalocyanine,which can calculate the energy of its most stable structure and infrared spectra in a simulated way.It is concluded that the simulated infrared spectra and the vibration obtained from experiment are in good fitting.