光谱学与光谱分析, 2013, 33 (4): 959, 网络出版: 2013-04-08
四氨基钴酞菁的分子结构和红外光谱量子化学研究
Quantum Chemical Study of Molecular Structure and Infrared Spectra of Four Amino Cobalt Phthalocyanine
四氨基钴酞菁 密度泛函法 分子结构 红外光谱 量子化学 The four amino cobalt phthalocyanine DFT method Molecular structure Infrared spectroscopy Quantum chemistry
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。
Abstract
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.
薛娟琴, 赵肖, 马晶, 刘瑶, 汪从, 李京仙. 四氨基钴酞菁的分子结构和红外光谱量子化学研究[J]. 光谱学与光谱分析, 2013, 33(4): 959. XUE Juan-qin, ZHAO Xiao, MA Jing, LIU Yao, WANG Cong, LI Jing-xian. Quantum Chemical Study of Molecular Structure and Infrared Spectra of Four Amino Cobalt Phthalocyanine[J]. Spectroscopy and Spectral Analysis, 2013, 33(4): 959.