Highly symmetrical phthalocyanines and perfluorophthalocyanines: The quantum-chemical study

Abstract

By the quantum-chemical method (U)B3LYP/6-31G(d 5,p) are determined point symmetry group (D 4h ) and equilibrium structure of phthalocyanine (PcH2), phthalocyaninates PcBe, PcMg, PcCo, PcNi, PcCu, PcZn, perfluorophthalocyaninates FPcNi, FPcCu, FPcZn, cations Pc+Mt, FPc+Mt and anion PcCo−. In the approximation (U)B3LYP/6-311++G(3d 5 f 7,p)//6-31G(d 5,p) is achieved the satisfactory accuracy of the calculation of ionization potentials of the studied molecules. Effect of nuclear relaxation at the ionization is 0.07±0.06 eV; correction for “zero” vibrations does not exceed 0.01 eV. Perfluorination increases ionization potentials by 0.7–0.8 eV.