Study On Infrared Spectroscopic Properties Of Substituents/Metal Pairs Of Porphyrin Derivatives

Based on the density functional theory,this thesis mainly performed quantum chemical calculations on porphyrins and porphyrin derivatives,and studied the changes in the structure and properties of porphyrins and porphyrin derivatives introduced at different positions and different substituents.Laws,predict the chemical properties of porphyrin and porphyrin derivatives within a certain range,and provide theoretical guidance for the selection of functional materials.1.Studies on the structural changes and spectral properties of the?-position and axially substituted zinc porphyrin complexes.In this paper,At the Density Functional Theory(DFT)B3LYP/6-31G(g)level to introduce the?-position of zinc porphyrin Eight ethyl groups are used to obtain octamethyl zinc porphyrin Zn^?(OEP),and pyridine axially substitutes octamethyl zinc porphyrin to obtain(py)₂Zn^?(OEP),and zinc porphyrin Zn Por,and porphyrin H₂Por.The structure was optimized,and the influence of the introduction of substituents at different positions on the structural changes and spectral properties of the zinc porphyrin was studied through the geometric parameters of the three molecules,molecular orbital energy and simulated infrared spectroscopy.2.Research on the structure and properties of methoxy(OMe)peripheral substituted phthalocyanine.At the Density Functional Theory(DFT)B3LYP/6-31G(g)level to introduce the methoxy group(OMe)in the?-position or?-position and??-position of the phthalocyanine,namely H₂Pc-?-(OMe)₈,H₂Pc-?-(OMe)₈ The structure of the H₂Pc-??-(OMe)₁₆molecule was optimized,and the influence of the different positions of the substituents on the molecular structure parameters of the three molecules such as the bond length,bond angle and dihedral angle was theoretically discussed.At the same time,the molecular orbital ability of the porphyrin derivatives was also analyzed,and the redox potential changes and catalytic activity changes of the phthalocyanine molecules with substituents introduced at different positions were obtained.3.Research on the structure and properties of porphyrin compounds substituted at meso position.At the Density Functional Theory(DFT)B3LYP/6-31G(g)level to compare free porphyrins(H₂Por)respectively.The ground state structure,geometric parameters,molecular orbital energy and infrared spectrum simulation of tetraphenyl porphyrin(H₂TPP)tetra chlorophenyl porphyrin(H₂TCl PP)have been studied and analyzed,and different substituent pairs introduced at the meso position have been obtained.The structure and properties of porphyrin compounds,and the experimental results of tetraphenyl porphyrin(H₂TPP)are in agreement with theoretical data.