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Density Functional Theoretical Study of Some Porphyrin Compounds

Author: HeYong
Tutor: LuXiaoQuan
School: Northwest Normal University
Course: Analytical Chemistry
Keywords: Liquid/Liquid Interface (L/L Interface) Density Functional Theory(DFT) Electron Transfer (ET) Hydrogen Migration Non-metallation
CLC: O626
Type: Master's thesis
Year: 2011
Downloads: 93
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Abstract


Porphyrins have been expected to have widely potential application in material science as novel functional materials, such as artificial photosynthesis, molecular electronics, molecular information storage, and nonlinear optics, etc. Due to the unique optical, electrical; and properties, associated with the intriguing intramolecular ????interactions.To further deepen the understanding of the experimental results and provide guidance for further experimental research, our group decided to introduce quantum chemistry studies into our research. In the past few years, we have studied electron transfer processes of tetraphenyl porphyrin zinc and its isomer (N-confused porphyrin zinc) on the simulative membrane, the properties and functions of porphyrin SAMs and so on, by using the scanning electrochemical microscopy (SECM), electrochemical impedance spectroscopy (EIS), thin-layer cyclic voltammetry(TLCV). and the other methods of electrochemistry or combined electrochemistry and other technology. Based on these work, my research mainly focus on the following four aspects.In the first chapter, it is reviewed that the development background and basic theoretical model of liquid/liquid interface electrochemistry. The principle of two methods is described that can be used to study the electron transfer in our group: scanning electrochemical microscopy (SECM), electrochemical impedance spectroscopy (EIS). In addition, the basic theory of several computational methods including various ab initio, semi empirical and DFT methods are introduced. Some methods such as NSD (Normal Coordinate Structural Decomposition) and AIM (Atoms in Molecules) used to describe structural characterization of porphyrins also briefly described.In the second chapter, the Marcus theory and the semiempirical quantum chemical PM6 method were applied to analyse the effects of ionic radius, driving force, activation energy and various substituents on the rate of electron transfer in the liquid/liquid interface.In chapter 3, we investigate the substitution effect, core deformation, and preferred tautomeric pathways in a series of ?-substituted metal-free porphyrins. The minimum energy path (MEP) was obtained using the intrinsic reaction coordinate (IRC) method at the B3LYP/6-31G (d) level. The porphyrin core deformation of the calculated structures was analyzed in terms of changes of bond lengths, bond angles, and by means of the normal structure decomposition (NSD) method. The bond critical points (BCPs) and the ring critical points (RCPs) of them were also localized and analyzed.In Chapter Four, the reaction between porphyrin and phosphorus trichloride was primarily investigated by using quantum chemical methods, and then the different intermediates were analyzed using normal structure decomposition method (NSD). In addition, the reaction mechanism of porphyrin non-metallation were also discussed.

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CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Heterocyclic compounds
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