Spectroscopy and Spectral Analysis, Volume. 33, Issue 4, 959(2013)
Quantum Chemical Study of Molecular Structure and Infrared Spectra of Four Amino Cobalt Phthalocyanine
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.
Get Citation
Copy Citation Text
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
Received: Sep. 13, 2012
Accepted: --
Published Online: Apr. 8, 2013
The Author Email: Juan-qin XUE (huagong1985@163.com)