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DFT and TD-DFT study a series of blue and green iridium complexes with mesityl-phenyl-imidazole ligand
- Source :
- Organic Electronics. 64:181-187
- Publication Year :
- 2019
- Publisher :
- Elsevier BV, 2019.
-
Abstract
- A series of blue and green-emitting phosphorescent heteroleptic cyclometalated Ir(III) complexes with mesityl-phenyl-imidazole Ligand for organic light-emitting devices are investigated theoretically to explore their electronic structures, spectroscopic properties and the application value for organic light emitting devices. The geometries, electronic structures, lowest-lying singlet absorptions, and triplet emissions of Ir(mpim)3, and the theoretically designed models Ir(F-mpim)3, Ir(F2-mpim)3, (mpim)2Ir(acac), (F-mpim)2Ir(acac), (F2-mpim)2Ir(acac), (mpim)2Ir(tpip), (F-mpim)2Ir(tpip), (F2-mpim)2Ir(tpip), are investigated with Density Functional Theory (DFT) approaches, where mpim denotes 1-mesityl-2-phenyl-1H-imidazole, F-mpim denotes 2-(4-fluorophenyl)-1-mesityl-1H-imidazole, F2-mpim denotes 2-(2,4-difluorophenyl)-1-mesityl-1H-imidazole, acac denotes acetylacetonate, and tpip denotes tetraphenylimido-diphosphinate.
- Subjects :
- Series (mathematics)
Ligand
Imidazole ligand
chemistry.chemical_element
02 engineering and technology
General Chemistry
010402 general chemistry
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
0104 chemical sciences
Electronic, Optical and Magnetic Materials
Biomaterials
chemistry
Materials Chemistry
Physical chemistry
Density functional theory
Singlet state
Iridium
Electrical and Electronic Engineering
0210 nano-technology
Phosphorescence
Subjects
Details
- ISSN :
- 15661199
- Volume :
- 64
- Database :
- OpenAIRE
- Journal :
- Organic Electronics
- Accession number :
- edsair.doi...........784e23f0e3fb5cb300599d729bc8af70