Studies On The Structure And Properties Of Ferrocene Modified Porphyrin And Porphyrin Yttrium Phthalocyanine

Porphyrins and phthalocyanines have special electromagnetic properties and excellent stability.They are widely used in related fields such as enzyme catalysis,molecular recognition,light-emitting devices,sensors,solar conversion cells,photodynamic therapy,electrochromic and nonlinear optics.In addition,porphyrins and phthalocyanines can also be used in drug therapy,bio-pigment reagents,etc.,and have extensive involvement in material applications.Density functional theory（DFT）is an advanced theory that uses electron density distribution as the most basic variable to study the characteristics of the ground state of a multi-particle system.It has become an important way to use the combination of quantum chemical computational theory and experimental methods to study chemical problems.With the continuous improvement and improvement of theoretical methods,density functional theory has been widely used in the fields of chemistry,physics,materials science and biology.DFT can be used to study the structural parameters of molecules and the related properties of atoms.It can obtain information such as charge,molecular orbital and spectrum from the perspective of the chemical properties of molecules and their changing laws,which can provide a strong theoretical basis for experiments and the foundation,you can also use it to verify the experimental results.Therefore,the use of density functional theory to study porphyrin phthalocyanine compounds,and to explore the relationship between its substituents and the central metal ion and the properties of porphyrin and phthalocyanine is of great significance for verifying and predicting experimental results.In this paper,density functional theory is used to study the porphyrins,metal zinc porphyrins and porphyrin yttrium phthalocyanine substituted with different numbers of ferrocene groups at the meso position.The thesis is divided into 3 chapters,the specific content is as follows:Chapter 1 Introduction.This chapter describes the definitions of porphyrins and phthaloman compounds,the relationship between the structure and properties of single-layer porphyrins and phthalate compounds,and the introduction and application of sandwich-type porphyrin base complexes;it explains the research foundation and development trend of quantum chemistry;Discuss the emergence and development of density functional theory.Chapter 2 Studies on the structure and properties of phyllolines modified with ferrocene groups in different numbers and positions.In this chapter,the hybrid B3LYP density functional theory is used to optimize the different numbers of ferrocene-substituted porphyrins and metal chain porphyrins at the Genecp.level,and their related structural parameters,atomic charges,molecular frontier orbitals,and molecules are studied.The surface electrostatic potential,its maximum and minimum points,and information on the spectrum,etc.,compared some theoretically calculated infrared spectra with the experimentally measured spectra,and found that they are roughly the same,indicating the choice the calculation method is feasible.Chapter 3 Studies on the structure and properties of ferrocenyl substituted porphyrin yttrium phthalocyanine.This chapter uses the hybrid B3LYP density functional theory to optimize the[Por（Fc）₂]Y（Pc）and[Por（Fc）₄]Y（Pc）molecules at the Lanl2dz level,and study their structural parameters,front-line Orbits,atomic charges,and molecular surface electrostatic potentials and their maximum and minimum points.Compare the theoretically calculated infrared spectrum with the experimentally measured spectrum data.The results fit well,indicating that the used Theoretical methods are feasible in the calculation of such sandwich-type porphyrin phthalocyanine rare earth metal complexes.