金属铱配合物光物理性质与结构关系的量子理论研究的中期报告.docxVIP

金属铱配合物光物理性质与结构关系的量子理论研究的中期报告 摘要： 本文介绍了金属铱配合物光物理性质与结构关系的量子理论研究的中期进展情况。该研究旨在通过量子化学计算方法研究金属铱配合物的吸收、发射光谱及激发态的能量和结构，探究其物理化学性质。通过对不同配体取代效应和配位数对体系性质的影响进行分析，发现取代效应和配位数对光物理性质的影响是显著的。同时通过对结构中的不同位点进行修饰，进一步探究结构与性质之间的关系。该研究对于深入理解铱配合物的光物理特性以及应用于光电领域具有重要意义。 关键词： 金属铱配合物，量子化学计算，光物理性质，结构关系 Abstract: This paper introduces the progress of quantum theoretical research on the relationship between the photophysical properties and structure of metal iridium complexes. The study aims to investigate the absorption, emission spectra and energy and structure of excited states of metal iridium complexes through quantum chemical calculation methods, and explore their physicochemical properties. By analyzing the effect of different ligand substitution effects and coordination numbers on the system properties, it is found that the influence of substitution effects and coordination numbers on photophysical properties is significant. At the same time, by modifying different sites in the structure, the relationship between structure and properties is further explored. This study is of great significance for in-depth understanding of the photophysical properties of iridium complexes and the application in optoelectronics. Keywords: Metal iridium complex, quantum chemical calculation, photophysical properties, structural relationship