[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.

Cite this paper

@article{Xue2013QuantumCS, title={[Quantum chemical study of molecular structure and infrared spectra of four amino cobalt phthalocyanine].}, author={Juan-qin Xue and Xiao Hang Zhao and Jing Ma and Yao Liu and Cong Wang and Jing-xian Li}, journal={Guang pu xue yu guang pu fen xi = Guang pu}, year={2013}, volume={33 4}, pages={959-62} }