基于氟化苯基异喹啉为主配体的Ir(Ⅲ)配合物的理论研究  

Theoretical study of Ir(Ⅲ)complexes based on fluorinated phenyliso quinoline as a ligand

作　　者：宋明星[1] 潘子聪 章晶晶 张婉怡 潘佳莹 苏玉仙 SONG Ming-xing;PAN Zi-cong;ZHANG Jing-jing;ZHANG Wan-yi;PAN Jia-ying;SU Yu-xian(College of Information and Technology,Jilin Normal University,Siping 136000,China)

机构地区：[1]吉林师范大学信息技术学院,吉林四平136000

出　　处：《吉林师范大学学报(自然科学版)》2025年第1期70-75,共6页Journal of Jilin Normal University:Natural Science Edition

基　　金：国家自然科学基金项目(21701047);吉林省科技发展计划项目(20220101039JC);吉林省教育厅科学研究项目(JJKH20230506KJ)。

摘　　要：探讨了将两种主配体与三种辅助配体交叉结合形成一系列Ir(Ⅲ)配合物的理论意义,旨在理论设计出适合工业应用的OLED发光材料.通过密度泛函理论(DFT)与时间相关密度泛函理论(TD-DFT)对其电子结构、前线分子轨道、单线最低吸收、三重激发态及发射光谱等性质进行了理论计算,并对数据进行了理论分析.通过更换不同辅助配体和在主配体特定位置加入F原子引起HOMO-LUMO带隙变化,实现调整发光材料颜色的效果.进一步研究其是否能适用于当前主流器件,期望本研究将为实际实验合成提供理论支撑.A theoretical significance of combining two ligands with three auxiliary ligands to form a series of Ir(Ⅲ)complexes was shown in this study,aiming to identify suitable OLED materials.Analysis of electronic structures,frontier molecular orbitals,singlet lowest excited state,triplet excited states,and emission spectra data was conducted through Density Functional Theory(DFT)and Time-Dependent Density Functional Theory(TD-DFT).The change of HOMO-LUMO bandgap caused by different auxiliary ligands and the introduction of F atoms at specific positions in the main ligand were done to adjust the color of light emission.Further exploration was made into their potential application in current mainstream devices.This research is expected to provide guidance for practical experimental synthesis.

关 键 词：密度泛函理论 有机电致发光器件 发光材料 Ir(Ⅲ)配合物 

分 类 号：O641[理学—物理化学]