scholarly journals Substituent effects on the photophysical properties of 2,9‐substituted phenanthroline copper(I) complexes: a theoretical investigation

ChemPhysChem ◽  
2020 ◽  
Author(s):  
Chantal Daniel ◽  
Christophe Gourlaouen ◽  
Keiko Takano ◽  
Ai Hamano
Keyword(s):  
Theoretical Investigation ◽  
Photophysical Properties ◽  
Substituent Effects

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)...

scholarly journals Correlating the para-Substituent Effects on Ru(II)-Polypyridine Photophysical Properties and on the Corresponding Hybrid P450 BM3 Enzymes Photocatalytic Activity

2017 ◽  
Vol 56 (11) ◽  
pp. 6558-6564 ◽  
Author(s):  
Hadil Shalan ◽  
Alexander Colbert ◽  
Thanh Truc Nguyen ◽  
Mallory Kato ◽  
Lionel Cheruzel
Keyword(s):  
Photocatalytic Activity ◽  
Photophysical Properties ◽  
Substituent Effects ◽  
P450 Bm3

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.

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