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Theorectical Investigation on the Organic Metal Complexes Light-Emitting Materials

Author: LiXiaoNa
Tutor: FengJiKang
School: Jilin University
Course: Physical and chemical
Keywords: Metal-organic complexes Optical materials Bioluminescent
CLC: O641.4
Type: Master's thesis
Year: 2007
Downloads: 315
Quote: 1
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Abstract


This thesis, density functional theory quantum chemical methods organometallic complexes luminescent materials to carry out a series of studies. Calculated the energy gap between the ground state of the organic metal complex geometry, electronic structure, HOMO and LUMO of the geometries of the lowest excited state and the absorption and emission spectra of the information through the system's theoretical. Laid the theoretical basis for the relationship between the structure and nature of the light-emitting materials research electroluminescent provides a theoretical basis for the experimental synthesis, made some contribution to continue the development of efficient metal organic complexes electroluminescent material. Studied the effect of the electrical and optical properties of Ir complexes conjugated substituents. The calculation results show that the complex, when the ligand conjugate effect increases, the energy gap between the HOMO-LUMO narrow absorption and emission spectra of redshift. Increased while conjugated effect conducive to lose electrons, the effect of conjugated complexes suitable hole transporting material. 8 - hydroxyquinoline and 8 - mercaptan - quinoline electrical and optical properties of the ligand complexes of Pt ~ Ⅱ. Pt ~~ II complexes as the center due to the presence of low levels of a metal dd excitation, it is a non-radiative transitions, making these compounds at room temperature or does not emit light or faint light. The calculation results show that the introduction of electron-donating group can effectively prevent non-radiative transition dd transitions. Substituent effect of increase in the electrical and optical properties of the complexes of the main group elements B conjugate. Between the quinoline ring and the benzene ring of the ligand, the introduction of vinyl group as the conjugated effect transmission body, so that between the substituents and the benzene ring conjugated effect increases, so that the molecular structure has a rigid planar structure, resulting in the HOMO-LUMO bandgap narrow spectral redshift. While the electron transport and hole transport capabilities are increased. Fireflies glow intermediate four-membered ring ring-opening reaction mechanism generate keto luciferin molecule. The calculation results show that the ring-opening reaction to undergo two reaction paths. Path 1 is only one transition state, path 2 to go through two transition states and one intermediate. First lower activation energy reaction path, and the path to release more energy to generate the final product, therefore, when certain energy, two paths may at the same time.

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Structural Chemistry > Complex chemistry ( coordination chemistry )
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