Structures and electronic properties of halogenated Au(III) phthalocyanine AuPcX (X = Cl, Br): A Density Functional Theoretical Study

Abstract

The structure and electronic property of halogenated Au(III) phthalocyanine AuPcX (X = Cl, Br) have been investigated theoretically with density functional theory (DFT). The calculation results show that the Au cation is coordinated with one halogen atom and four nitrogen atoms of phthalocyanine ligand. In addition, the electro-absorption spectrum of AuPcX (X = Cl, Br) have been calculated by time-dependent density functional theory. The calculated results show that both of the two compounds have strong absorption in the Q-band and Soret-band region, the solvent has a great influence on the absorption spectrum as the two compounds have different transition mechanism in vacuum and solvent environment. In addition, with the increase of solvent polarity, the absorption spectrum especially the Q-band of the two compounds is red-shifted evidently.