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<span style="font-size: 10px;">The insights from theoretical calculations on the photophysical properties of three phosphorescent iridium(III) complexes with different substituted ligands</span>

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Title Statement <span style="font-size: 10px;">The insights from theoretical calculations on the photophysical properties of three phosphorescent iridium(III) complexes with different substituted ligands</span>
 
Added Entry - Uncontrolled Name Han, Deming ; School of Life Science and Technology, Changchun University of Science and Technology, China
Li, Jingmei ; School of Life Science and Technology, Changchun University of Science and Technology
 
Uncontrolled Index Term theoretical & quantum chemistry
DFT;TDDFT;OLED;Iridium;Phosphorescence
 
Summary, etc. <span style="font-size: 10px;">The electronic structure and photophysical properties of three Ir(III) complexes with the substituted 5,5′-di(trifluoromethyl)-3,3′-bipyrazole (bipz) ligand have been theoretically investigated by using density functional theory (DFT) and time-dependent density functional theory (TDDFT) method. The calculated results show that the energy gaps between of LUMO and HOMO (ΔEL→H) of complexes 1, 2 and 3 are gradually decreased, that is, 35.4 eV, 3.07 eV and 2.95 eV. The lowest energy absorption wavelength of 1, 2 and 3 are located at 443 nm, 532 nm and 564 nm, respectively. The calculated 443 nm absorption for 1 is in good agreement with the experimental value. The lowest energy emissions of complexes 1, 2 and 3 are localized at 545 nm, 679 nm and 731 nm, respectively, simulated in CH2Cl2 medium at TPSSH level. The conclusion can be drawn that the different substituent group in the bipz ligand will result in the important effect on the electronic structure and photophysical properties. The research work can be provide valuable information for the design of new organic light-emitting diodes (OLEDs) materials.</span>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-10-06 10:51:12
 
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http://op.niscair.res.in/index.php/IJCA/article/view/27913
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 59, ##issue.no## 6 (2020): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/27913/465486110
 
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