Study On Biometic Catalytic Properties Of Porphyrin And Its Derivatives

Porphyrins are a class of conjugate with 18Ï€ electronic macrocyclic compounds, its structure is special, so it has many unique properties, which make its synthesis and application become more and more impotant in recent years, and people pay more and more attention to it. The synthesis rate is low, however, synthesis of high cost, as well as the synthesis of blindness, theoretical design a certain function of porphyrins with a kind of characters become more and more popular. through computer simulating, and through the theory of law to guide the practice so as to find more efficient target products to meet people’s needs is particularly important. In this context, we use the theory of quantum chemistry to study and design a series of porphyrin compounds, we explore the molecular structure, atomic charge, molecular orbital energy level, and simulate the molecular ultraviolet-visible absorption spectrum, infrared spectrum and further research through the spectra characteristics of different substituent and same substituent at different positions of the molecular structure and properties, the influence of the design theory for biomimetic catalyst molecules, the study of biomimetic catalysts will have a certain significance.1 A median replacing zinc porphyrinAt the B3 LYP density functional theory level, the use of 6-31g（d） basis set to ZnPor（NH₂）₄, ZnPor(C₁₂H₁3SN₃) and ZnPor(C₁₃H₁3SN₄) structure optimization, to ultraviolet and infrared spectrum simulation, analyzes spectrogram identified. The experimental results show that molecular in the visible light has the strong response; the infrared absorption belt of ZnPor(C₁₂H₁₃SN₃) and ZnPor(C₁₃H₁₃SN₄) becomes wider,the absorption peak intensity becomrs bigger, absorption peaks red shift, which explain ZnPor（C12H13SN3） and ZnPor（C13H13SN4） simulation of p-450 single oxygenase could become a good biomimetic catalysts. Providing theoretical basis for related research.2 Alpha, beta replace phthalocyanine zincIn density functional theory（DFT）B3LYP level with LANL2 DZ basis set of substituents R=C₈H₄NO₃ respectively replace alpha or beta bits instead of zinc phthalocyanine structure optimization, analyzes the molecular structure, molecular orbital energy level, atomic charge, and the simulation analysis of the infrared spectrum and ultraviolet spectrum. Results show that the Zn[PcH₇R₂] molecules of the orbit andminimum did not possess highest orbital orbital energy level difference narrowed, and the ir absorption range is larger, its visible light response becomes stronger, therefore the Zn[PcH₇R₂]molecules have the potential as biomimetic catalysts.