Optical Spectrum of Tetrafluorosubstituted Zinc Phthalocyanine

Electronic structures of four tetrafluoro derivatives of zinc(II) phthalocyanine with substituents at non-peripheral positions as well as their valence electronically excited singlet states are calculated by density functional theory methods. For the structural isomers under study intense electronic transitions to which characteristic Q and B absorption bands correspond are analyzed. The UV-Vis absorption spectrum of the considered compound is modeled using the calculated data for the relative thermodynamic stability of the isomers.