Quantum Chemical Study of Molecular Structure and Infrared Spectra of Four Amino Cobalt Phthalocyanine
XUE Juan-qin1, ZHAO Xiao1, MA Jing1, LIU Yao1, WANG Cong1, LI Jing-xian2
1. School of Metallurgical Engineering, Xi’an University of Architecture and Technology, Xi’an 710055, China 2. Pucheng Clean Energy Chemical Company Ltd., Weinan 714000, China
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.
Key words：The four amino cobalt phthalocyanine;DFT method;Molecular structure;Infrared spectroscopy;Quantum chemistry
薛娟琴1, 赵 肖1, 马 晶1, 刘 瑶1, 汪 从1, 李京仙2 . 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(04): 959-962.
XUE Juan-qin1, ZHAO Xiao1, MA Jing1, LIU Yao1, WANG Cong1, LI Jing-xian2 . Quantum Chemical Study of Molecular Structure and Infrared Spectra of Four Amino Cobalt Phthalocyanine. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2013, 33(04): 959-962.
