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

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

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>

Dithienopyrrole-based Organic Electroactive Materials and Their Photovoltaic Aspects

2020 ◽  
Vol 24 (23) ◽  
pp. 2695-2736
Author(s):  
Renata Rybakiewicz ◽  
Łukasz Skórka ◽  
Roman Gańczarczyk
Keyword(s):  
Molecular Weight ◽  
Building Block ◽  
Pyrrole Ring ◽  
Structure Property ◽  
Practical Application ◽  
Electroactive Materials ◽  
Structure Property Relationships ◽  
High Molecular Weight Species ◽  
Donor Acceptor ◽  
Fused Thiophenes

4H-dithieno[3,2-b:2',3'-d]pyrrole has recently become a useful building block in the synthesis of donor-acceptor molecules with practical application in various organic technologies. The DTP molecule itself consists of a pyrrole ring with two fused thiophenes providing an alternative for the related dithieno[3,2-b:2′,3′-d]thiophene. Most notably, the significance of DTP-based low- and high-molecular weight species has increased in recent years since, upon proper processing, they allow to improve the performance of many fields of organic electronics. This review is a trial of a brief report on recent advances in modern DTP chemistry with examples of their applications, mostly in the area of organic photovoltaics. The scope of this manuscript was to present the structure-property relationships that had been found together with the development of DTP-based materials.

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>

Rational Design of Nanostructured Hybrid Materials for Photovoltaics

2009 ◽  
Vol 1190 ◽  
Author(s):  
Ioan Botiz ◽  
Seth B Darling
Keyword(s):  
Rational Design ◽  
Structure Property ◽  
Structure Directing Agent ◽  
Energy Devices ◽  
Organic Hybrid ◽  
Structure Property Relationships ◽  
Molecular Dimension ◽  
Donor Acceptor ◽  
Active Donor ◽  
Nanoscale Morphology

AbstractTo develop efficient organic and/or hybrid organic-inorganic solar energy devices, it is necessary to use, among other components, an active donor–acceptor layer with highly ordered nanoscale morphology. In an idealized morphology, the effectiveness of internal processes is optimized leading to an efficient conversion of photons to electricity. Using a poly(3-hexylthiophene)-block-poly(L-lactide) rod-coil block copolymer as a structure-directing agent, we have rationally designed and developed an ordered nanoscale morphology consisting of self-assembled poly(3-hexylthiophene) donor domains of molecular dimension, each of them separated by fullerene C60 hydroxide acceptor domains. Using this morphological control, one can begin to probe structure-property relationships with unprecedented detail with the ultimate goal of maximizing the performance of future organic/hybrid photovoltaic devices.

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.

Acceptor–donor–acceptor type molecules for high performance organic photovoltaics – chemistry and mechanism

2020 ◽  
Vol 49 (9) ◽  
pp. 2828-2842 ◽  
Author(s):  
Xiangjian Wan ◽  
Chenxi Li ◽  
Mingtao Zhang ◽  
Yongsheng Chen
Keyword(s):  
Organic Photovoltaics ◽  
High Performance ◽  
Chemical Structure ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Donor Acceptor

The chemical structure–property relationships and mechanism for high performance organic photovoltaics of acceptor–donor–acceptor type molecules are discussed.

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