Effect of fluorine substitution of the β-ketoiminate ancillary ligand on photophysical properties and electroluminescence ability of new iridium(iii) complexes

2018 ◽  
Vol 6 (32) ◽  
pp. 8688-8708 ◽  
Author(s):  
Ewelina Witkowska ◽  
Gabriela Wiosna-Salyga ◽  
Ireneusz Glowacki ◽  
Bartosz Orwat ◽  
Myong-joon Oh ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photophysical Properties ◽  
Ancillary Ligand ◽  
Fluorine Substitution

The influence and emissive properties of N,O-donating ligands with fluorinatedN-aryl moieties on the electronic structure of complexes of the formula [Ir(bzq)2(O∧N)] are reported.

scholarly journals Theoretical Investigation on Electronic Structure and Photophysical Properties of a Series of Mixed-Carbene Cyclometalated Iridium(III) Complexes With Different Ancillary Ligand Applied in Phosphorescent Organic Light-Emitting Diodes

2021 ◽  
Author(s):  
Tong Chen ◽  
Deming Han ◽  
Lihui Zhao ◽  
Bao Wang ◽  
Xiaohong Shang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Light Emitting Diodes ◽  
Photophysical Properties ◽  
Organic Light Emitting Diodes ◽  
Ancillary Ligand ◽  
Functional Theory ◽  
Light Emitting ◽  
Organic Light

Abstract By using density functional theory (DFT) and time-dependent density functional theory (TDDFT), the geometrical structure, electronic structure and photophysical properties of a series of mixed-carbene cyclometalated iridium(III) complexes with different ancillary ligand have been explored. The frontier molecular orbital (FMO) components and energy levels for all studied complexes have been investigated. The lowest lying absorptions were calculated to be at 327, 322, 333, 332 and 332 nm for these complexes, which have the transition configuration of HOMO→LUMO. The lowest energy emissions for these complexes are localized at 413, 399, 498, 418 and 415 nm, respectively, simulated in CH2Cl2 medium at the M062X level. One complex designed could possess the largest radiative decay rate (kr) value and be a potential candidate for blue emitters in organic light-emitting diodes (OLEDs). The theoretical study can provide a useful guidance for design and synthesis of new iridium(III) complexes in phosphorescent materials.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

Theoretical investigation of the electronic structure and photophysical properties of a series of Ir(iii) complexes bearing pentafluorosulfanyl groups

2019 ◽  
Vol 43 (25) ◽  
pp. 9916-9923 ◽  
Author(s):  
Jing Gao ◽  
Xin Li ◽  
Deming Han ◽  
Jiawei Li ◽  
Xiaohong Shang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Emission Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Ancillary Ligands ◽  
Dependent Density

The electronic structure, absorption and emission spectra, charge injection/transport ability and phosphorescence quantum efficiency of a series of cyclometalated iridium(iii) complexes with different ancillary ligands are studied using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

Synthesis, electronic structure, linear and nonlinear photophysical properties of novel asymmetric branched compounds

2020 ◽  
Vol 175 ◽  
pp. 108115
Author(s):  
Zhi-Bin Cai ◽  
Li-Jun Chen ◽  
Sheng-Li Li ◽  
Qing Ye ◽  
Yu-Peng Tian
Keyword(s):  
Electronic Structure ◽  
Photophysical Properties ◽  
Linear And Nonlinear

ChemInform Abstract: ELECTRONIC STRUCTURE AND PHOTOPHYSICAL PROPERTIES OF QUINOLINIC ANHYDRIDE, QUINOLINIC THIOANHYDRIDE, AND N-METHYLQUINOLINIMIDE

1979 ◽  
Vol 10 (8) ◽  
Author(s):  
A. BIGOTTO ◽  
V. GALASSO ◽  
F. P. COLONNA ◽  
G. DISTEFANO ◽  
G. C. PAPPALARDO ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photophysical Properties

Tuning Electronic Structure, Redox, and Photophysical Properties in Asymmetric NIR-Absorbing Organometallic BODIPYs

2015 ◽  
Vol 54 (16) ◽  
pp. 7915-7928 ◽  
Author(s):  
Yuriy V. Zatsikha ◽  
Eranda Maligaspe ◽  
Anatolii A. Purchel ◽  
Natalia O. Didukh ◽  
Yefeng Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photophysical Properties
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