摘要
苯并噻唑铱配合物通常发红光,且具有较高的磷光量子效率,因此被广泛地应用于光电显示领域。为了提高人们对此类配合物发光性能的认识,提升材料设计的精准性,采用含时密度泛函(TD-DFT)方法研究了三个同分异构体铱[(nbt)2Ir(pic)][nbt=2-(2,3萘基)苯并噻唑(1);2-(3,4萘基)苯并噻唑(2);2-(4,5萘基)苯并噻唑(3);pic=2-羧基吡啶]配合物的电子结构和光谱特征。研究结果表明,三个配合物的最低能吸收和发射分别在515 nm(1)、489 nm(2)、479 nm(3)和697 nm(1)、628 nm(2)、612 nm(3),它们都起源于HOMO→LUMO的激发,且具有相似的MLCT/ILCT混合跃迁特征。萘环连接位置的改变并未对配合物主体结构产生重大影响,但空间位阻和共轭效应的双重作用会导致其发光颜色产生明显变化,这对设计和合成全色显示材料具有重大意义。
Iridium benzothiazole complexes which have red light emission and high phosphorescence quantum efficiency,have been widely used on photoelectric display field.In order to improve people’s understanding of the luminescent properties of these complexes and improve the accuracy of material design,in this paper,the electronic structures and spectroscopic properties of a series of isomer iridium[(nbt)2Ir(pic)][nbt=2-(1,2-naphthyl)benzothiazolato(1);2-(2,3-naphthyl)benzothiazolato(2);2-(3,4-naphthyl)benzothiazo-lato(3);pic=2-2-carboxyl-pyridine]complexes have been investigated by the time-dependent density functional theory(TD-DFT)method.The results show that the lowest energy absorptions and phosphorescence emission at 515 nm(1),489 nm(2),479 nm(3)and 697 nm(1),628 nm(2),612 nm(3),respectively,they all come from HOMO→LUMO excitation,and have similar metal to ligand and intraligand charge transfer(MLCT/ILCT)character.The change of naphthalene ring position has no significant effect on the main structure of these complexes,but both steric hindrance and conjugation have significantly effect on the luminous color,which is of great significance for the design and synthesis of panchromatic display materials.
作者
聂建航
金雨廷
周慧
田煜渤
张建坡
金丽
Nie Jianhang;Jin Yuting;Zhou Hui;Tian Yubo;Zhang Jianpo;Jin Li(School of Chemical and Pharmaceutical Engineering,Jilin Institute of Chemical Technology,Jilin 132022,China)
出处
《山东化工》
CAS
2022年第24期39-41,46,共4页
Shandong Chemical Industry
基金
国家自然科学基金(21405058)。
关键词
铱(Ⅲ)配合物
红光发射
双齿配体
光谱特征
Iridium(Ⅲ)complex
red phophorescent emission
bidentate ligand
spectroscopic properties
