title: [Quantum chemical study of molecular structure and infrared spectra of four amino cobalt phthalocyanine].
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.
authors.affiliation: School of Metallurgical Engineering, Xi'an University of Architecture and Technology, Xi'an 710055, China. huagong1985@163.com
authors.forename: Juan-Qin
authors.initials: JQ
authors.lastname: Xue
authors.forename: Xiao
authors.initials: X
authors.lastname: Zhao
authors.forename: Jing
authors.initials: J
authors.lastname: Ma
authors.forename: Yao
authors.initials: Y
authors.lastname: Liu
authors.forename: Cong
authors.initials: C
authors.lastname: Wang
authors.forename: Jing-Xian
authors.initials: JX
authors.lastname: Li