Theoretical Investigation on the Photophysical Properties of Model Ruthenium Complexes with Diazabutadiene Ligands [Ru(bpy)3−x(dab)x]2+(x= 1−3)

2010 ◽  
Vol 49 (19) ◽  
pp. 8862-8872 ◽  
Author(s):  
Thomas Guillon ◽  
Martial Boggio-Pasqua ◽  
Fabienne Alary ◽  
Jean-Louis Heully ◽  
Emilie Lebon ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Photophysical Properties ◽  
Ruthenium Complexes

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)...

Photoactive Homomolecular bis(n)-Lophine dyads: Multicomponent synthesis, Photophysical properties, Theoretical investigation, Docking and interaction studies with biomacromolecules

2021 ◽  
pp. 118084
Author(s):  
Viktor Saraiva Câmara ◽  
Otávio Augusto Chaves ◽  
Bruno Bercini de Araújo ◽  
Paulo Fernando Bruno Gonçalves ◽  
Bernardo Almeida Iglesias ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Photophysical Properties ◽  
Multicomponent Synthesis ◽  
Interaction Studies

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.

Tunable photophysical properties of thiophene based chromophores: a conjoined experimental and theoretical investigation

2019 ◽  
Vol 43 (17) ◽  
pp. 6728-6736 ◽  
Author(s):  
Anna Popczyk ◽  
Yohan Cheret ◽  
Anna Grabarz ◽  
Piotr Hanczyc ◽  
Piotr Fita ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Photophysical Properties ◽  
Donor Acceptor

Synthesis and theoretical investigation of six donor–acceptor thiophene based derivatives with tunable photophysical properties.

Theoretical investigation of the effects of N-substitution on the photophysical properties of two series of iridium(iii) complexes

2015 ◽  
Vol 39 (4) ◽  
pp. 2588-2595 ◽  
Author(s):  
Xiaohong Shang ◽  
Deming Han ◽  
Qing Zhan ◽  
Defeng Zhou ◽  
Gang Zhang
Keyword(s):  
Quantum Efficiency ◽  
Theoretical Investigation ◽  
Photophysical Properties ◽  
Emission Color

The effects of N-substitution on the photophysical properties of two series of iridium(iii) complexes have been theoretically investigated, which can tune the emission color and enhance the photoluminescence quantum efficiency.

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