| 引用本文格式: Fan Yi-Jia,Wei Jiao-Jiao,Guo Jia-Cheng,Chen Yang-Yin,Du Gong-He. Theoretical Studies of Electron Structures and Photics Properties Of Ir(acac)3 [J]. J. At. Mol. Phys., 2025, 42(1): 011001 (in Chinese) 樊依佳,蔚娇娇,郭家成,陈扬尹,杜恭贺. 乙酰丙酮铱Ir(acac)3电子结构及光学性质研究 [J]. 原子与分子物理学报, 2025, 42(1): 011001] |
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| 乙酰丙酮铱Ir(acac)3电子结构及光学性质研究 |
| Theoretical Studies of Electron Structures and Photics Properties Of Ir(acac)3 |
| 摘要点击 284 全文点击 159 投稿时间：2023-05-15 修订日期：2023-06-14 |
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| DOI编号
10.19855/j.1000-0364.2025.011001 |
| 中文关键词
Ir(acac)3 密度泛函理论（DFT） CIS 电子吸收光谱 溶液效应 |
| 英文关键词
Ir(acac)3 density function theory (DFT) CIS Electronic absorption spectrum Solution effection |
| 基金项目
省市自然科学基金 |
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| 中文摘要
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| 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电子结构进行了优化，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260nm，350nm，414nm，二聚物的主要吸收峰有299nm，353nm，401nm。计算得到了二者在乙腈CH3CN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。 |
| 英文摘要
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| 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 results of calculate shows that the electronic absorption spectrum of Ir(acac)3 and [Ir(acac)3]2 are in UV spectral region, absorption peaks of Ir(acac)3 are 260nm,350nm,414nm, absorption peaks of [Ir(acac)3]2 are 299nm,353nm and 401nm . Compared with their gas condition, the absorption in the CH3CN is blue- shifted. The results show that the spectrum by Kunkely and Arnd Vogler include the complex of characteristic absorption spectrum of Ir(acac)3 and [Ir(acac)3]2. It proves that Ir(acac)3 is exist at higher concentration. Finally, the proportion of monomeric Ir(acac)3and oligomers [Ir(acac)3]2 could calculated, discusses the forming reason of oligomers [Ir(acac)3]2. |
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