乙酰丙酮铱Ir(acac)_(3)电子结构及光学性质的理论研究  

Theoretical studies of electron structures and optical properties of Ir(acac)_(3)

作　　者：樊依佳 蔚娇娇 郭家成 陈扬尹 杜恭贺 FAN Yi-Jia;WEI Jiao-Jiao;GUO Jia-Cheng;CHEN Yang-Yin;DU Gong-He(Queen Mary University of London Engineering School,Northwestern Polytechnical University,Xi’an 710129,China;School of Science,Xi’an University of Posts&Telecommunications,Xi’an 710121,China)

机构地区：[1]西北工业大学伦敦玛丽女王大学工程学院,西安710129 [2]西安邮电大学理学院,西安710121

出　　处：《原子与分子物理学报》2025年第1期1-7,共7页Journal of Atomic and Molecular Physics

基　　金：陕西省自然科学基础研究计划(2019JQ-446)。

摘　　要：乙酰丙酮铱是一种由过渡金属Ir与乙酰丙酮酸(acetylcaetonato)有机部分组成的过渡金属有机配合物,它是一种重要的绿光磷光材料,同时其也是多种铱系发光材料的组成部分.采用密度泛函理论(DFT)对Ir(acac)_(3)单体及其二聚物的基态几何结构进行了优化,在此基础上考察了它们的振动和红外光谱,并使用CIS方法对它们的激发态性质进行了理论研究.计算得到的单体和二聚物的吸收光谱均在紫外波段,单体的主要吸收峰有260 nm,350 nm,414 nm,二聚物的主要吸收峰有299 nm,353 nm,401 nm.计算得到了二者在乙腈CH_(3)CN溶液中的吸收光谱,与它们气相情况的结果相比,溶剂极性的影响使得电子吸收谱发生蓝移.计算结果表明Horst Kunkely和Arnd Vogler所得光谱中既含有单体的特征光谱,又含有二聚体的特征光谱,证明实验溶液中同时存在乙酰丙酮铱的低聚物,并且二者的组分比能被合理推算.最后,对多聚体的形成机理作了简单讨论.Iridium acetylacetonate is a transition metal organic complex composed of transition metal Ir and acetylcaetonato.It is also an important green phosphorescent material and a component of many iridium luminescent materials.In this paper,firstly,the structures of the Ir(acac)_(3) and[Ir(acac)_(3)]_(2) were fully optimized at density function theory(DFT),the Infrared and Raman spectra were discussed.Secondly,excited states property is studied by CIS.The calculated results show that the electronic absorption spectra of Ir(acac)_(3) and[Ir(acac)_(3)]_(2) are in UV spectral region,absorption peaks of Ir(acac)_(3) are 260 nm,350 nm,414 nm,absorption peaks of[Ir(acac)_(3)]_(2) are 299 nm,353 nm and 401 nm.Compared with their gas condition,the absorption peaks of both complexes in the CH_(3)CN solution are blue-shifted.The spectra by Kunkely and Arnd Vogler include the characteristic absorption spectra of both the complexes Ir(acac)_(3) and[Ir(acac)_(3)]_(2).It proves that Ir(acac)_(3) exists at higher concentration.Finally,the proportion of monomeric Ir(acac)_(3) and oligomers[Ir(acac)_(3)]_(2) could be reasonably calculated,and the forming reason of oligomers[Ir(acac)_(3)]_(2) is discussed.

关 键 词：Ir(acac)_(3) 密度泛函理论(DFT) CIS 电子吸收光谱 溶液效应 

分 类 号：O433[机械工程—光学工程]