scholarly journals Theoretical insight into the photophysical properties of six heteroleptic Ir(iii) phosphorescent complexes bearing ppy-type ligands

2019 ◽  
Vol 18 (11) ◽  
pp. 2766-2772 ◽  
Author(s):  
Deming Han ◽  
Lihui Zhao ◽  
Xuerong Han
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Theoretical Insight ◽  
Insight Into ◽  
Dependent Density

By using density functional theory and time-dependent density functional theory, the geometrical, electronic and photophysical properties of six complexes with two ppy-type ligands and one acetylacetone anion around the Ir center have been explored.

Graphyne and graphdiyne: theoretical insight into ground and excited state properties

RSC Advances ◽  
2016 ◽  
Vol 6 (92) ◽  
pp. 89934-89939 ◽  
Author(s):  
Siddheshwar Chopra
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Carbon Allotropes ◽  
Theoretical Insight ◽  
Insight Into ◽  
Dependent Density

The ground and excited state properties of the two carbon allotropes, graphyne (C66H18) (gr1) and graphdiyne (C90H18) (gr2), in the form of nanoflakes were studied with the help of density functional theory (DFT) and time dependent density functional theory (TDDFT).

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.

The impact of cation–π, anion–π, and CH–π interactions on the excited-state intramolecular proton transfer of 1,4-dihydroxyanthraquinone

2021 ◽  
Author(s):  
Asiyeh Shahraki ◽  
Ali Ebrahimi ◽  
Shiva Rezazadeh ◽  
Roya Behazin
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Photophysical Properties ◽  
Intramolecular Proton Transfer ◽  
Time Dependent ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Impact ◽  
Dependent Density

The impact of ion-π interactions on the photophysical properties of quinizarin have been investigated using the density functional theory and time-dependent density functional theory at the M06-2X/6-311++G(d,p) level in the gas phase and solution.

Understanding the Excited State Photophysics of Pyrrolopyrrole-Dione Isomers and Derivatives Using Time-Dependence Density Functional Theory

2017 ◽  
Vol 05 (03) ◽  
pp. 1750009
Author(s):  
Teck Lip Dexter Tam ◽  
Ting Ting Lin ◽  
Steven Lukman
Keyword(s):  
Density Functional Theory ◽  
Photodynamic Therapy ◽  
Excited State ◽  
Time Dependence ◽  
Density Functional ◽  
Photophysical Properties ◽  
Cost Effective ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

The ability to understand and predict excited state photophysics is vital for the development of photo- and electroluminescence materials, as well as light harvesting materials and photodynamic therapy. Herein, we demonstrate that single determinant time-dependent density functional theory can be computationally cost-effective and has the ability to explain both experimental singlet and triplet dynamics of pyrrolo[3,4-[Formula: see text]]pyrrole-1,4-dione and pyrrolo[3,2-b]pyrrole-2,5-dione isomers with intriguing photophysical properties. We also used the methodology to predict the photophysical properties of pyrrolo[3,4-c]pyrrole-1,3-dione and a hypothetical hybrid pyrrolo[3,4-b]pyrrole-2,4-dione isomers.

scholarly journals Theoretical perspective on the electronic structure and photophysical properties for a series of mixed-carbene tris-cyclometalated iridium(iii) complexes

RSC Advances ◽  
2020 ◽  
Vol 10 (31) ◽  
pp. 18519-18525
Author(s):  
Jiawei Li ◽  
Deming Han ◽  
Jing Gao ◽  
Tong Chen ◽  
Bao Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Photophysical Properties ◽  
Theoretical Perspective ◽  
Time Dependent ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dependent Density

The electronic structure and photophysical properties of four tris-cyclometalated iridium(iii) complexes have been theoretically investigated by the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

scholarly journals Time Dependent- Density Functional Theory calculations on frequency-dependent photophysical properties of 2, 3-diphenylcyclopropenone

2017 ◽  
Vol 6 (1) ◽  
Author(s):  
Maryam Dasola Adeoye
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molecular System ◽  
Photophysical Properties ◽  
Experimental Studies ◽  
Time Dependent ◽  
Orbital Energy ◽  
Solvatochromic Shift ◽  
Functional Theory ◽  
Dependent Density

Time Dependent Density Functional Theory (TD-DFT/B3LYP/6-31G*) calculations have been performed on the optimized structure of 2, 3-diphenylcyclopropenone (DPCP) in the UV region of the spectra; giving energies, oscillator strength, dipole moment, µ and polarizability, α in solvents of different polarities. The study was also extended to the number of transitions, frontier orbital energy gaps (ELUMO - EHOMO) analysis of this strained ring donor–acceptor (D-A) molecular system to calculate its ionization potential (I), electron affinity (EA) and global hardness (η) in the solvent of choice. This aids in understanding the relationship between the structure and properties of this molecule.TD-DFT/B3LYP/6-31G* calculation results, when compared with the reported experimental studies results of the solvatochromic shift properties of this molecule, showed ten excited singlet states for DPCP in the UV region. This indicates minimum overlap of the electronic transition bands computationally. The increased ΔELUMO-HOMO (4.09 - 4.31eV), I and ƞ, the lower dipole moments and polarizability values as solvent polarity increased, suggests high stability of this compound in polar solvents. The excess polarizabilities obtained for its singlet excited states show that the excited state of this compound is more polar than its ground state, and that, the molecule is chemically active.

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