Investigation on the electronic structures and photophysical properties of a series of cyclometalated iridium(III) complexes based on DFT/TDDFT calculations

2016 ◽  
Vol 175 ◽  
pp. 217-224 ◽  
Author(s):  
Chunyu Shang ◽  
Jie Xu ◽  
Yanqiu Du ◽  
Jie Zhao
Keyword(s):  
Electronic Structures ◽  
Photophysical Properties ◽  
Tddft Calculations

How big is big? Separation by conventional methods, X-ray and electronic structures of positional isomers of bis-tert-butylisocyano adduct of 2(3),9(10),16(17),23(24)-tetrachloro-3(2),10(9),17(16),24(23)-tetra(2,6-di-iso-propylphenoxy)-phthalocyaninato iron(II) complex

2016 ◽  
Vol 20 (01n04) ◽  
pp. 337-351 ◽  
Author(s):  
Derrick R. Anderson ◽  
Pavlo V. Solntsev ◽  
Hannah M. Rhoda ◽  
Victor N. Nemykin
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Positional Isomers ◽  
Excitation Energies ◽  
Functional Theory ◽  
X Ray ◽  
Vertical Excitation ◽  
X Ray Crystallography ◽  
Tddft Calculations ◽  
Insight Into

A presence of bulky 2,6-di-iso-propylphenoxy groups in bis-tert-butylisocyano adduct of 2(3),9(10),16(17),23(24)-tetrachloro-3(2),10(9),17(16),24(23)-tetra(2,6-di-iso-propylphenoxy)-phthalocyaninato iron(II) complex allows separation of two individual positional isomers and a mixture of the remaining two isomers using conventional chromatography. X-ray structures of “[Formula: see text]” and “[Formula: see text]” isomers were confimed by X-ray crystallography. Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations of each individual positional isomer allowed insight into their electronic structures and vertical excitation energies, which were correlated with the experimental UV-vis and MCD spectra.

The photophysical properties and electronic structures of bis[1]benzothieno[6,7-d:6′,7′-d′]benzo[1,2-b:4,5-b′]dithiophene (BBTBDT) derivatives as hole-transporting materials for organic light-emitting diodes (OLEDs)

2019 ◽  
Vol 43 (40) ◽  
pp. 15899-15909 ◽  
Author(s):  
Mohamed Bourass ◽  
Najia Komiha ◽  
Oum Keltoum Kabbaj ◽  
Nuha Wazzan ◽  
Mourad Chemek ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Light Emitting Diodes ◽  
Photophysical Properties ◽  
Organic Light Emitting Diodes ◽  
Light Emitting ◽  
Organic Light ◽  
Hole Transporting ◽  
Hole Transporting Materials

The compounds with the D–π–A structure are found to be good candidates for blue-emitting materials.

Computational insights into the photophysical and electroluminescence properties of homoleptic fac-Ir(C^N)3 complexes employing different phenyl-derivative-featuring phenylimidazole-based ligands for promising phosphors in OLEDs

2016 ◽  
Vol 45 (7) ◽  
pp. 3034-3047 ◽  
Author(s):  
Jieqiong Li ◽  
Li Wang ◽  
Kenan Sun ◽  
Jinglai Zhang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Photophysical Properties ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory ◽  
Phenyl Derivative ◽  
The Density Functional Theory

The electronic structures and photophysical properties of three homoleptic iridium(iii) complexes IrL3 with C^N ligands are investigated by means of the density functional theory method.

Fine Tuning the Optoelectronic Properties of Triphenylamine Based Donor Molecules for Organic Solar Cells

2017 ◽  
Vol 231 (6) ◽  
Author(s):  
Muhammad Adnan ◽  
Javed Iqbal ◽  
Shamsa BiBi ◽  
Riaz Hussain ◽  
Muhammad Nadeem Akhtar ◽  
...  
Keyword(s):  
Solar Cells ◽  
Electron Donor ◽  
Organic Solar Cells ◽  
Electronic Structures ◽  
Photophysical Properties ◽  
Optoelectronic Properties ◽  
Fine Tuning ◽  
Geometrical Parameters

AbstractGeometrical parameters, electronic structures and photophysical properties of three new triphenylamine (TPA) and diphenylamine (DPA) based electron donor materials

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