Journal
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES
Volume 20, Issue 11, Pages 1487-1495Publisher
SPRINGERNATURE
DOI: 10.1007/s43630-021-00125-8
Keywords
DFT; TDDFT; OLEDs; Iridium; Phosphorescence
Funding
- Program of Science and Technology Development Plan of Jilin Province of China [20200201099JC]
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The electronic structure and photophysical properties of a series of cyclometalated iridium(III) complexes bearing the substituted phenylpyrazole were theoretically investigated using DFT and TDDFT. The study found that electron-donating substituent groups have a significant effect on the properties of these complexes, providing valuable guidance for the design of new OLED materials.
By using the density functional theory (DFT) and time-dependent density functional theory (TDDFT), the electronic structure and photophysical properties of a series of cyclometalated iridium(III) complexes bearing the substituted phenylpyrazole have been theoretically investigated. All studied iridium(III) complexes have the distorted octahedral geometry with cis-C,C, cis-O,O, and trans-N,N chelate disposition. The lowest lying singlet -> singlet absorptions of all studied iridium(III) complexes are respectively located at 405 nm, 387 nm, 382 nm, 370 nm, and 387 nm. The calculated emission wavelengths for all studied iridium(III) complexes are 654 nm, 513 nm, 506 nm, 505 nm and 499 nm, respectively. The calculated emission wavelength for complex 4 at the CAM-B3LYP level is in good agreement with the experimental value. From the theoretical results, it can be seen that the electron-donating substituent groups have the important effect on the electronic structure and photophysical properties of all studied iridium(III) complexes. We hope that this study can provide valuable guidance for the design of new phosphorescent organic light-emitting diodes (OLEDs) materials. [GRAPHICS] .
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