Excited State Properties of a Thermally Activated Delayed Fluorescence Molecule in Solid Phase Studied by Quantum Mechanics/Molecular Mechanics Method

2018 ◽  
Vol 122 (4) ◽  
pp. 2358-2366 ◽  
Author(s):  
Jianzhong Fan ◽  
Yuchen Zhang ◽  
Yong Zhou ◽  
Lili Lin ◽  
Chuan-Kui Wang
Keyword(s):  
Quantum Mechanics ◽  
Excited State ◽  
Molecular Mechanics ◽  
Solid Phase ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Molecular Mechanics Method ◽  
Thermally Activated

Theoretical perspective for luminescent mechanism of thermally activated delayed fluorescence emitter with excited-state intramolecular proton transfer

2020 ◽  
Vol 8 (1) ◽  
pp. 98-108 ◽  
Author(s):  
Guanyu Jiang ◽  
Feiyan Li ◽  
Jianzhong Fan ◽  
Yuzhi Song ◽  
Chuan-Kui Wang ◽  
...  
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Solid Phase ◽  
Theoretical Perspective ◽  
Intramolecular Proton Transfer ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Luminescent Mechanism

Excited-state intramolecular proton transfer (ESIPT) and thermally activated delayed fluorescence (TADF) mechanisms in solid phase is revealed theoretically.

scholarly journals Regioisomeric Effect on the Excited-State Fate Leading to Room-Temperature Phosphorescence or Thermally Activated Delayed Fluorescence in a Dibenzophenazine-Cored Donor–Acceptor–Donor System

2021 ◽  
Author(s):  
Takumi Hosono ◽  
Nicolas Oliveira Decarli ◽  
Paola Zimmermann Crocomo ◽  
Tsuyoshi Goya ◽  
Leonardo Evaristo de Sousa ◽  
...  
Keyword(s):  
Excited State ◽  
Room Temperature ◽  
Delayed Fluorescence ◽  
Quantum Yields ◽  
Room Temperature Phosphorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Light Emitting ◽  
Thermally Activated ◽  
Donor Acceptor ◽  
Emission Behavior

Exploring design principle for switching thermally activated dealyed fluorescecne (TADF) and room temperature phosphorescence (RTP) is a fundamentally imporant research in developing triplet-mediated photofunctional organic materials. Herein systematic studies on the regioisomeric and substituents effects in a twisted donor–acceptor–donor (D–A–D) scaffold (A = dibenzo[a,j]phenazine; D = dihydrophenazasiline) on the fate of the excited state have been performed. The study revealed that the regiosiomerism clearly affects the emission behavior of the D–A–D compounds. Distinct difference in TADF, dual TADF & RTP, and dual RTP were observed, depending on the host used. Furthermore, OLED organic light-emitting diodes (OLEDs) fabricated with the developed emitters achieved high external quantum yields for RTP-based OLEDS up to 7.4%.

Thermally activated delayed fluorescence materials as organic photosensitizers

2021 ◽  
Vol 57 (82) ◽  
pp. 10675-10688
Author(s):  
Alexander M. Polgar ◽  
Zachary M. Hudson
Keyword(s):  
Excited State ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
State Behaviour

The use of thermally activated delayed fluorescence molecules as photosensitizers is covered with emphasis on strategies employed to control their excited state behaviour to suit a particular application.

scholarly journals Hinged and Wide: A New P^P Ligand for Emissive [Cu(P^P)(N^N)][PF6] Complexes

Molecules ◽  
2019 ◽  
Vol 24 (21) ◽  
pp. 3934 ◽  
Author(s):  
Sarah Keller ◽  
Matthias Bantle ◽  
Alessandro Prescimone ◽  
Edwin C. Constable ◽  
Catherine E. Housecroft
Keyword(s):  
Mass Spectrometry ◽  
Excited State ◽  
Quantum Yield ◽  
Delayed Fluorescence ◽  
Ionization Mass ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Single Crystal Structures ◽  
Photoluminescence Quantum Yield ◽  
Deaerated Solution

Heteroleptic [Cu(BIPHEP)(N^N)][PF6] complexes (BIPHEP = 1,1′-biphenyl-2,2′-diylbis(diphenylphosphane)), in which N^N is 2,2′-bipyridine (bpy), 6-methyl-2,2′-bipyridine (6-Mebpy), 6-ethyl-2,2′-bipyridine (6-Etbpy), or 5,5′-dimethyl-2,2′-bipyridine (5,5′-Me2bpy), have been synthesized and characterized using multinuclear NMR spectroscopies and electrospray ionization mass spectrometry. The single crystal structures of [Cu(BIPHEP)(bpy)][PF6]∙CH2Cl2, [Cu(BIPHEP)(5,5′-Me2bpy)][PF6]∙CH2Cl2, [Cu(BIPHEP)(6-Mebpy)][PF6]∙Et2O∙0.5H2O and [Cu(BIPHEP)(6-Etbpy)][PF6] confirm distorted tetrahedral {Cu(P^P)(N^N)} coordination environments. Each compound shows a quasi-reversible Cu+/Cu2+ process. In deaerated solution, the compounds are weak emitters. Powdered samples are yellow emitters (λemmax in the range 558–583 nm) and [Cu(BIPHEP)(5,5′-Me2bpy)][PF6] exhibits the highest photoluminescence quantum yield (PLQY = 14%). On cooling to 77 K (frozen 2-methyloxolane), the emission maxima are red-shifted and the excited state lifetimes increase from τ1/2 < 8 μs, to τ1/2 values of up to 53 μs, consistent with the compounds with N^N = 6-Mebpy, 6-Etbpy and 5,5′-Me2bpy exhibiting thermally activated delayed fluorescence (TADF).

Excited state properties of non-doped thermally activated delayed fluorescence emitters with aggregation-induced emission: a QM/MM study

2017 ◽  
Vol 5 (33) ◽  
pp. 8390-8399 ◽  
Author(s):  
Jianzhong Fan ◽  
Lili Lin ◽  
Chuan-Kui Wang
Keyword(s):  
Excited State ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Aggregation Induced Emission ◽  
Thermally Activated

Investigation about the excited state properties to reveal the AIE and TADF mechanisms using a QM/MM method.

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