Theoretical study on the electronic structure and photophysical properties of a series of iridium(III) complexes bearing non-planar tetradentate chelate and substituted bipyrazolate chelate ligands

Polyhedron ◽  
2020 ◽  
Vol 185 ◽  
pp. 114602
Author(s):  
Qingshuang Wang ◽  
Lihui Zhao ◽  
Deming Han
Keyword(s):  
Electronic Structure ◽  
Theoretical Study ◽  
Photophysical Properties ◽  
Chelate Ligands

Theoretical study of the effects of solvent environment on photophysical properties and electronic structure of paracyclophane chromophores

2005 ◽  
Vol 122 (22) ◽  
pp. 224505 ◽  
Author(s):  
Artëm Masunov ◽  
Sergei Tretiak ◽  
Janice W. Hong ◽  
Bin Liu ◽  
Guillermo C. Bazan
Keyword(s):  
Electronic Structure ◽  
Theoretical Study ◽  
Photophysical Properties ◽  
Solvent Environment

A theoretical study on the electronic structure and phosphorescence properties of two series of iridium(iii) complexes with a four-membered Ir–S–C–S chelating ring

2020 ◽  
Vol 44 (7) ◽  
pp. 2749-2754 ◽  
Author(s):  
Tong Chen ◽  
Deming Han ◽  
Jing Gao ◽  
Jiawei Li ◽  
Xiaohong Shang
Keyword(s):  
Electronic Structure ◽  
Theoretical Study ◽  
Photophysical Properties ◽  
Tddft Method

The electronic structure and photophysical properties of two series of iridium(iii) complexes with a four-membered Ir–S–C–S chelating ring have been theoretically studied using the DFT and TDDFT method.

Electronic structure, spectra and photophysical properties of N-triazinylderivatives of 1-aminopyrene. Semi-empirical theoretical study

2012 ◽  
Vol 92 (3) ◽  
pp. 1331-1336 ◽  
Author(s):  
Miloš Nepraš ◽  
Numan Almonasy ◽  
Martin Michl ◽  
Miroslav Dvořák ◽  
Vlastimil Fidler
Keyword(s):  
Electronic Structure ◽  
Theoretical Study ◽  
Photophysical Properties ◽  
Semi Empirical

On the photophysical properties of a liquid crystal dimer based on 4-nitrostilbene: a combined experimental and theoretical study

2021 ◽  
pp. 116969
Author(s):  
Kristina Gak Simić ◽  
Ivana Đorđević ◽  
Goran Janjić ◽  
Dániel Datz ◽  
Tibor Tóth-Katona ◽  
...  
Keyword(s):  
Liquid Crystal ◽  
Theoretical Study ◽  
Photophysical Properties

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 Study on the Photophysical Properties of Hexapyrrolidine C60Adducts withTh,D3, andS6Symmetries

2005 ◽  
Vol 109 (12) ◽  
pp. 5574-5579 ◽  
Author(s):  
X.-D. Li ◽  
W.-D. Cheng ◽  
D.-S. Wu ◽  
Y.-Z. Lan ◽  
H. Zhang ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Photophysical Properties

Comment on “Pressure-induced structural and valence transition in AgO” by C. Hou, J. Botana, X. Zhang, X. Wang and M. Miao, Phys. Chem. Chem. Phys., 2016, 18, 15322

2016 ◽  
Vol 18 (46) ◽  
pp. 31973-31974 ◽  
Author(s):  
Mariana Derzsi ◽  
Wojciech Grochala
Keyword(s):  
Electronic Structure ◽  
Recent Article ◽  
Theoretical Study ◽  
Mixed Valence ◽  
Chem Phys ◽  
External Pressure ◽  
Valence Transition ◽  
Mixed Valence Compound ◽  
Phys Chem Chem Phys

The recent article by Hou et al. has focused on a theoretical study of mixed valence compound AgO in order to elucidate the nature of the electronic structure of this system as a function of external pressure.

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