Green light material and orange light material preparation method based on molecular design of Ir(bt)2(acac) cyclometalated ligand

Abstract

The invention provides a green light material and orange light material preparation method based on molecular design of an Ir(bt)2(acac) cyclometalated ligand. The preparation method comprises the following steps: firstly, optimizing a ground state S0 structure of the Ir(bt)2(acac) ring metal ligand based on a density functional theory; then, based on the optimized ground state molecular structure, calculating frontier orbit and absorption spectrum of the complex by time-dependent density functional theory; next, on the basis of the optimized S0 configuration, optimizing triplet geometry of the complex with a UB3LYP open shell method, stretching bonds of the optimized Ir(bt)2(acac) ring metal ligand with the S0 configuration, and optimizing the stretched deformed molecules. A calculation simulation technology of quantum mechanics is adopted, a suitable matrix is selected for molecular design according to the strategy in the development and performance improvement of a luminescent material, and then experimental synthesis is performed according to simulation results. Orange light and green light organic photoelectric functional materials with excellent performance are more efficiently obtained in the actual synthesis process.

Description

technical field [0001] The invention belongs to the field of computer chemistry, and in particular relates to a computer simulation cross-over method in the research on the color-matching strategy of organic electrophosphorescent iridium complexes. Background technique [0002] In recent years, electrophosphorescent materials of iridium(Ⅲ) complexes have attracted widespread attention due to their high luminous efficiency, short excited state lifetime and easy tuning of luminous color. Among the RGB three-primary light-emitting devices required for full-color display, the performance of green light-emitting devices based on iridium complexes can meet the practical requirements, but the performance of red and blue light-emitting devices with satisfactory color purity needs to be improved. Therefore, how to effectively design and develop new high-performance red and blue light-emitting phosphorescent iridium complexes is of great significance to promote the industrialization p...

AI Technical Summary

Problems solved by technology

Among the RGB three-primary light-emitting devices required for full-color display, the performance of green light devices based on iridium complexes can meet the practical requirements, but the performance of red and blue light devices with satisfactory color purity needs to be improved.

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