Citation: Zhengkun QIN, Zicong PAN, Hui TIAN, Wanyi ZHANG, Mingxing SONG. A series of iridium(Ⅲ) complexes with fluorophenyl isoquinoline ligand and low-efficiency roll-off properties: A density functional theory study[J]. Chinese Journal of Inorganic Chemistry, ;2025, 41(6): 1235-1244. doi: 10.11862/CJIC.20240429 shu

A series of iridium(Ⅲ) complexes with fluorophenyl isoquinoline ligand and low-efficiency roll-off properties: A density functional theory study

Zhengkun QIN ¹ ,
Zicong PAN ¹ ,
Hui TIAN ^{1, 2} ,
Wanyi ZHANG ¹ ,
Mingxing SONG ^1,,

1.
College of Information Technology, Jilin Engineering Research Center of Optoelectronic Materials and Devices, Jilin Normal University, Siping, Jilin 136000, China
2.
Siping Power Supply Company, State Grid Jilin Electric Power Co., Ltd., Siping, Jilin 136000, China

Corresponding author: Mingxing SONG, mxsong@jlnu.edu.cn
Received Date: 4 December 2024
Revised Date: 5 April 2025

Figures(6)

We have examined the theoretical implications of combining two main and three auxiliary ligands to form several Ir(Ⅲ) complexes featuring a transition metal as their core atom to identify some appropriate organic light-emitting diode (OLED) materials. By utilizing electronic structure, frontier molecular orbitals, minimum single-line absorption, triplet excited states, and emission spectral data derived from the density functional theory, the usefulness of these Ir(Ⅲ) complexes, including (piq)₂Ir(acac), (piq)₂Ir(tmd), (piq)₂Ir(tpip), (fpiq)₂Ir(acac), (fpiq)₂Ir(tmd), and (fpiq)₂Ir(tpip), in OLEDs was examined, where piq=1-phenylisoquinoline, fpiq=1-(4-fluorophenyl) isoquinoline, acac=(3Z)-4-hydroxypent-3-en-2-one, tmd=(4Z)-5-hydroxy-2, 2, 6, 6-tetramethylhept-4-en-3-one, and tpip=tetraphenylimido-diphosphonate. These complexes all have low-efficiency roll-off properties, especially (fpiq)₂Ir(tpip). Some researchers have successfully synthesized complexes extremely similar to (piq)₂Ir(acac) through the Suzuki-Miyaura coupling reaction.
- density functional theory,
- organic light-emitting diodes,
- luminescent materials,
- Ir(Ⅲ) complexes
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