摘要
采用密度泛函理论(DFT)和含时密度泛函理论(TDDFT)方法对二亚胺羰基铼配合物[Re(CO)_(3)Cl(Cl_(2)phen)](Re1)和[Re(CO)_(3)(py)(Cl_(2)phen)]+(Re2)的紫外-可见光谱,磷光发射光谱和红外光谱进行研究。计算的紫外-可见光谱显示Re1和Re2的吸收峰对应MLCT,LLCT,XLCT等多种跃迁方式。磷光发射光谱显示Re1和Re2的发射峰均为三重态MLCT跃迁。重组能计算结果显示Re1更适合作为OLED材料。本文的计算结果与实验值符合很好,能够为系列二亚胺羰基铼配合物的合成和OLED材料性能调控提供可靠的理论参考。
UV-Vis spectra,phosphorescent emission spectra,and IR spectra of a series of diamine coordinated rhenium tricarbonyl catalysts,[Re(CO)_(3)Cl(Cl_(2)phen)](Re1)and[Re(CO)_(3)(py)(Cl_(2)phen)]^(+)(Re2)were investigated by means of Density Functional Theory(DFT)and Time-Dependent Density Functional Theory(TD-DFT)calculations.The simulated UV-Vis absorption peaks of Re1 and Re2 arose from several transition type,including metal-to-ligand charge transfer(MLCT)transition,ligand-to-ligand charge transfer(LLCT)transition,and metal-ligand-to-ligand charge transfer(XLCT)transition.As for emission spectra,the emission of Re1 and Re2 all originated from 3 MLCT.The calculated reorganization energies showed that Re1 was more suitable as OLED material.The calculation results including molecular structures,UV-Vis spectra,phosphorescent emission spectra,and IR spectra showed good agreement to those obtained by experiment and provide reasonable theoretical guide for synthesis and regulation of diamine coordinated rhenium tricarbonyl complexes.
作者
慈成刚
臧杰超
CI Cheng-gang;ZANG Jie-chao(Key Laboratory of Computational Catalytic Chemistry of Guizhou Province,Qiannan Normal University for Nationalities,Guizhou Duyun 558000,China)
出处
《广州化工》
CAS
2022年第18期51-54,66,共5页
GuangZhou Chemical Industry
基金
贵州省科技厅项目(黔科合基础[2020]1Y050)
黔南民族师范学院项目(No:qnsyk201601)。
关键词
二亚胺羰基铼配合物
紫外-可见光谱
磷光发射光谱
红外光谱
密度泛函理论
diamine coordinated rhenium tricarbonyl catalysts
ultraviolet-visible spectra
phosphorescent emission spectra
infrared spectra
density functional theory
