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Theoretical Calculations Studies on Structures and Properties of Metal Porphyrin with Different Substitutions

Author: ZhangShaoHua
Tutor: LuXiaoQuan
School: Northwest Normal University
Course: Analytical Chemistry
Keywords: density functional theory porphyrins frontior molecular orbitals redox potential catalytic activity
CLC: O621.13
Type: Master's thesis
Year: 2010
Downloads: 181
Quote: 1
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Abstract


Porphyrins and metalloporphyrins have many unique physical and chemical characters. Moreover, they have good optical and thermal stability. So, they are widely used in biochemistry, medical chemistry, analytical chemistry, actinic catalysing and meterial chemistry. Despite of many experimental studies on porphyrin derivatives about their syntheses and applications, theoretical investigations are much less.The density functional theory, by which the quantum chemistry calculation is applied effectively in study on the issues of chemistry, is one of the theoretical calculation methods. The molecular characters including configuration, energy, atomic charge, electron density and molecular orbital can be obtained by the theory. From these charactors the chemical phenomena of molecular can be explained. Therefore, the study of laws and relations between their structure and property of Porphyrins and metalloporphyrins usingthe density functional theory is very important.This thesis includes the following three chapters:Chapter I: Introduction In this section, the basal theory of the density functional theory is simply introduced firstly in aspects of the foundation of quantum chemical. Moreover, it’s calculations on the basic of the frequency analysis, charge density distribution and Mulliken charge. Besides, the application of the density functional theory in solving chemical problems and in study of porphyrin moleculars are described, followed by the forecasting aspects of the field. The references of this part include a total of 105 items.ChapterⅡ: Theoretical calculations studies on structures and properties of Porphyrin with the different substitutions In this section, we applied dentisy functional theory method at theB3LYP/6-3IG level to optimize a series of porphyrin deritivates MgTPP, MgTPP0CH3, MgTPPNH2, MgTPPNO2 MgTPPCOOH. Their bond lengthes, bond angles, atomic charges and frontior molecular orbitals were mainly studied and a lot of important informationwere obtained.ChapterⅢ: Theoretical calculations studies on structures and properties of metal Porphyrin we applied dentisy functional theory method to optimize a series of porphyrin deritivates magnesium tetraphenyl porphyrin, iron tetraphenyl porphyrin, cobalt tetraphenyl porphyrin, copper tetraphenyl porphyrin. Their bond lengthes, bond angles, atomic charges and frontior molecular orbitals were mainly studied and a lot of important information was obtained.

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CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Organic Chemistry general issues > Theory of organic chemistry,physical organic chemistry > Organic Chemistry Structure Theory
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