| Cite this article as: 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.(原子与分子物理学报), 2025, 42: 011001 (in Chinese) |
| Theoretical Studies of Electron Structures and Photics Properties Of Ir(acac)3 |
| Hits 204 Download times 68 Received:May 15, 2023 Revised:June 14, 2023 |
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| DOI
10.19855/j.1000-0364.2025.011001 |
| Key Words
Ir(acac)3 density function theory (DFT) CIS Electronic absorption spectrum Solution effection |
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| Abstract
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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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