Studies On The Infrared And Ultraviolet Spectral Properties Of Axially Substituted Porphyrin Derivatives

Based on the basic principles of quantum mechanics and the theory of density functional theory,at B3 LYP level with 6-₃₁ g basis set to study the first system ZnPor(C₃₇H₂₉O3N),ZnPor(C42H₃₇O5N)and ZnPor(C₃₂H₃₀O4N),these three axial replacement porphyrin zinc molecules and the second system ZnPor（C24H20）,ZnPor(C₃₀H25ClO),ZnPor(C₃₀H₃₀O2)and Zn Por(C₃₂H₃₁N),these four axial place of meso-tetraphenyl porphyrin zinc molecules to study the geometric structures,infrared and ultraviolet absorption spectrum.By comparing the results,in the first system,ZnPor(C42H₃₇O5N)of infrared and ultraviolet absorption spectrum redshift compared with the other two molecules.In theory,the molecule ZnPor(C42H₃₇O5N)has the properties of solar sensitizing agent.In the second system,ZnPor(C₃₀H25ClO),ZnPor(C₃₀H₃₀O2)and ZnPor(C₃₂H₃₁N)these three molecules compared with ZnPor（C24H20）,the spectrograms are red shifted and the ZnPor(C₃₂H₃₁N)molecular redshift degree bigger.In theory,ZnPor(C₃₀H25ClO),ZnPor(C₃₀H₃₀O2)and ZnPor(C₃₂H₃₁N)have to do solar sensitized characteristics and ZnPor(C₃₂H₃₁N)molecular effect better.