Effect of Main Versus Ancillary Ligand Substitution on the Photophysical Properties of a Series of Ir(III) Complexes: A Detailed Theoretical Investigation

2020 ◽  
Vol 124 (23) ◽  
pp. 4654-4665 ◽  
Author(s):  
Pallab Gayen ◽  
Ujjwal Das ◽  
Snehasis Banerjee
Keyword(s):  
Theoretical Investigation ◽  
Photophysical Properties ◽  
Ligand Substitution ◽  
Ancillary Ligand

Theoretical investigation on the electronic structures and photophysical properties of a series of iridium(III) complexes based on amidate ancillary ligand

Optik ◽  
2016 ◽  
Vol 127 (6) ◽  
pp. 3230-3234
Author(s):  
Deming Han ◽  
Xiaofeng Zhang ◽  
Guozhong Xu ◽  
Jingmei Li ◽  
Lihui Zhao ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Electronic Structures ◽  
Photophysical Properties ◽  
Ancillary Ligand

Theoretical investigation of photophysical properties for a series of iridium(iii) complexes with different substituted 2,5-diphenyl-1,3,4-oxadiazole

2016 ◽  
Vol 40 (2) ◽  
pp. 1111-1117 ◽  
Author(s):  
Xiaohong Shang ◽  
Yanan Li ◽  
Qing Zhan ◽  
Gang Zhang
Keyword(s):  
Charge Transport ◽  
Electronic Properties ◽  
Theoretical Investigation ◽  
Quantum Chemical ◽  
Photophysical Properties ◽  
Transport Parameter ◽  
Iridium Complexes ◽  
Ancillary Ligand ◽  
Quantum Chemical Investigation ◽  
Structural And Electronic Properties

A quantum chemical investigation from structural and electronic properties and some charge-transport parameter viewpoints was performed on several homoleptic iridium complexes [(C∧N)2Ir(pic)] with the 2,5-diaryl-1,3,4-oxadia-zoles moiety in C∧N ligands, where pic represents the picolinate ancillary ligand.

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)...

A dinuclear [{(p-cym)RuIICl}2(μ-bpytz˙−)]+ complex bridged by a radical anion: synthesis, spectroelectrochemical, EPR and theoretical investigation (bpytz = 3,6-bis(3,5-dimethylpyrazolyl)1,2,4,5-tetrazine; p-cym = p-cymene)

2016 ◽  
Vol 45 (31) ◽  
pp. 12532-12538 ◽  
Author(s):  
Suman Kumar Tripathy ◽  
Margarethe van der Meer ◽  
Anupam Sahoo ◽  
Paltan Laha ◽  
Niranjan Dehury ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Radical Anion ◽  
Ancillary Ligand

p-Cymene as an ancillary ligand favours the stabilisation of a tetrazine radical bridged in a dinuclear [{(p-cym)RuII}2(μ-bpytz˙−)]+ complex.

Effect of fluorine substitution of the β-ketoiminate ancillary ligand on photophysical properties and electroluminescence ability of new iridium(iii) complexes

2018 ◽  
Vol 6 (32) ◽  
pp. 8688-8708 ◽  
Author(s):  
Ewelina Witkowska ◽  
Gabriela Wiosna-Salyga ◽  
Ireneusz Glowacki ◽  
Bartosz Orwat ◽  
Myong-joon Oh ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photophysical Properties ◽  
Ancillary Ligand ◽  
Fluorine Substitution

The influence and emissive properties of N,O-donating ligands with fluorinatedN-aryl moieties on the electronic structure of complexes of the formula [Ir(bzq)2(O∧N)] are reported.

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
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