Study On The Properties Of Porphyrin And Its Derivative Sensitizers

Along with the progress of society and the development of science and technology, the new materials are becoming increasing important and porphyrins is one of them. So far, researchers has studied various kinds porphyrins by a lot of and repeated experiments. However, the effect of theoretical research will reduce the blindness of the experiment. And the combination of theory and experiments can make the results more authoritative. In this context, the quantum chemistry method is employed to study the molecular properties, the molecular structure, the atomic charge, molecular orbital energy level, ultraviolet-visible electronic absorption spectrum, and infrared spectrum of porphyrin compound molecule and explore the effects on the properties of the same substitute in different places. To design and synthesize a new molecule which is applied as the molecular sensitizer of solar cells in theory is of certain significance to the study of the molecular sensitizer of solar cells. 1. Structures and properties of α,β-substituted phthalocyanine zinc complexesAccording to density functional theory(DFT) B3 LYP, the LANL2 DZ basis set is employed to study the structure and the optical properties of the compounds when the substituent R in the place of α- or β- of phthalocyanine. The results show that the Zn[Pc H7R1] and Zn[Pc H7R2] HOMO and LOMO orbital energy gap decreases and the range of infrared spectrum absorption increases, therefore it has the potential to be the molecular sensitizer of solar cells. 2. Structure and properties of double porphyrinAccording to density functional theory(DFT) B3 LYP, the LANL2 DZ basis set is employed to optimize the molecular structure of porphyrin compounds and their derivatives(Zn Por、Zn Por2、Zn Por2(NH2)4) and the properties of their IR, UV, molecular structure etc. are investigated in theory, The results show that the UV-Vis spectra of Zn Por2 and Zn Por2(NH2)4 can be absorbed by invisible light. And the absorption range of infrared spectroscopy increases. This result provides the theoretical basis for practical research of double porphyrin.