scholarly journals Dynamic nature of excited states of donor–acceptor TADF materials for OLEDs: how theory can reveal structure–property relationships

2017 ◽  
Vol 5 (23) ◽  
pp. 5718-5729 ◽  
Author(s):  
Yoann Olivier ◽  
Mónica Moral ◽  
Luca Muccioli ◽  
Juan-Carlos Sancho-García
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Light Emission ◽  
Structure Property ◽  
Dynamic Nature ◽  
Structure Property Relationships ◽  
Donor Acceptor ◽  
Torsional Potentials

In a theoretical study, we characterized the nature of the key excited states involved in the TADF process of donor–acceptor compounds and showed that light emission is enhanced by dynamic fluctuations of the donor–acceptor torsion resulting from flat torsional potentials.

Structure−Property Relationships of Donor/Acceptor-Functionalized Tetrakis(phenylethynyl)benzenes and Bis(dehydrobenzoannuleno)benzenes

2005 ◽  
Vol 127 (8) ◽  
pp. 2464-2476 ◽  
Author(s):  
Jeremiah A. Marsden ◽  
Jeremie J. Miller ◽  
Laura D. Shirtcliff ◽  
Michael M. Haley
Keyword(s):  
Structure Property ◽  
Structure Property Relationships ◽  
Donor Acceptor

Corrole basicity in the excited states: Insights on structure–property relationships

2020 ◽  
Vol 24 (05n07) ◽  
pp. 765-774
Author(s):  
Mikalai M. Kruk ◽  
Dmitry V. Klenitsky ◽  
Lev L. Gladkov ◽  
Wouter Maes
Keyword(s):  
Excited States ◽  
Conformational Changes ◽  
Pyrrole Ring ◽  
Point Of View ◽  
Free Base ◽  
Structure Property ◽  
Substitution Pattern ◽  
Long Wavelength ◽  
Structure Property Relationships ◽  
Fluorescence Measurements

Steady-state fluorescence measurements and quantum-chemical DFT geometry optimizations are applied to extend the structure–property relationships between the free-base corrole macrocycle conformation and its basicity to the lowest excited S[Formula: see text] and T[Formula: see text] states. Direct basicity estimation in the lowest excited S[Formula: see text] state is demonstrated by means of fluorescence quantum yield measurements. The long wavelength T1 tautomer is found to retain its basicity in the S[Formula: see text] state, whereas the short wavelength T2 tautomer shows a noticeable decrease in basicity in the S[Formula: see text] state, which is related to the in-plane tilting of the pyrrole ring to be protonated. The conformational changes upon going from the ground to the lowest excited T[Formula: see text] state and the influence of the meso-aryl substitution pattern on the overall degree of distortions and tilting of the pyrrole ring to be protonated are also discussed from the point of view of macrocycle basicity.

Donor-Acceptor-Functionalized Tetraethynylethenes with Nitrothienyl Substituents: Structure-Property Relationships

2000 ◽  
Vol 83 (7) ◽  
pp. 1484-1508 ◽  
Author(s):  
Rik R. Tykwinski ◽  
Anouk Hilger ◽  
François Diederich ◽  
Hans Peter Lüthi ◽  
Paul Seiler ◽  
...  
Keyword(s):  
Structure Property ◽  
Structure Property Relationships ◽  
Donor Acceptor

The excited states of stilbene and stilbenoid donor-acceptor dye systems. A theoretical study

1993 ◽  
Vol 173 (3) ◽  
pp. 525-537 ◽  
Author(s):  
Wolfgang Rettig ◽  
Bernd Strehmel ◽  
Wilfried Majenz
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Donor Acceptor

scholarly journals Towards low-energy-light-driven bistable photoswitches: ortho-fluoroaminoazobenzenes

2021 ◽  
Author(s):  
Kim Kuntze ◽  
Jani Viljakka ◽  
Evgenii Titov ◽  
Zafar Ahmed ◽  
Elina Kalenius ◽  
...  
Keyword(s):  
Visible Light ◽  
Excited States ◽  
Quantum Chemical ◽  
Low Energy ◽  
Living Systems ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Thermal Stability Of ◽  
Insight Into ◽  
Cis Isomer

Abstract Thermally stable photoswitches that are driven with low-energy light are rare, yet crucial for extending the applicability of photoresponsive molecules and materials towards, e.g., living systems. Combined ortho-fluorination and -amination couples high visible-light absorptivity of o-aminoazobenzenes with the extraordinary bistability of o-fluoroazobenzenes. Herein, we report a library of easily accessible o-aminofluoroazobenzenes and establish structure–property relationships regarding spectral qualities, visible light isomerization efficiency and thermal stability of the cis-isomer with respect to the degree of o-substitution and choice of amino substituent. We rationalize the experimental results with quantum chemical calculations, revealing the nature of low-lying excited states and providing insight into thermal isomerization. The synthesized azobenzenes absorb at up to 600 nm and their thermal cis-lifetimes range from milliseconds to months. The most unique example can be driven from trans to cis with any wavelength from UV up to 595 nm, while still exhibiting a thermal cis-lifetime of 81 days.

scholarly journals Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

2020 ◽  
Author(s):  
Jacob Terence Blaskovits ◽  
Maria Fumanal ◽  
Sergi Vela ◽  
Clemence Corminboeuf
Keyword(s):  
High Throughput Screening ◽  
Molecular Design ◽  
Crystal Packing ◽  
Cost Effective ◽  
Frontier Molecular Orbital ◽  
Structure Property ◽  
Singlet Fission ◽  
Structure Property Relationships ◽  
Large Databases ◽  
Donor Acceptor

<p>Singlet Fission (SF) has demonstrated significant promise for boosting the power conversion efficiency (PCE) of solar cells. Traditionally, SF is targeted as an intermolecular process, however its dependence on crystal packing makes molecular design difficult. In contrast, intramolecular SF (iSF) enables the exploration of tunable bi-chromophoric systems following well-defined structure-property relationships. In this work, we propose a set of parameters to screen conjugated donor-acceptor copolymer candidates with potential iSF behaviour. We focus our analysis on the E(S<sub>1</sub>)>2E(T<sub>1</sub>) thermodynamic condition and on the appropriate charge transfer (CT) character of S<sub>1</sub>. We map the CT character with respect to the frontier molecular orbital (FMO) energies of the constituent monomers, providing a cost-effective protocol for an accelerated screening of promising iSF donor-acceptor pairs, while minimizing the number of computations. These parameters are applied to a chemically diverse, curated library of 81 truncated dimers of synthetically feasible donor-acceptor copolymers. From our dataset, four candidates are flagged for iSF, two of which were previously experimentally reported. This protocol is envisioned to be scaled up for the high-throughput screening of large databases of donor-acceptor dimers for the design and identification of conjugated polymers capable of iSF. </p>

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