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Journal articles on the topic 'Donor-acceptor (D-A) Molecules'

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Published: 6 September 2023

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1

Laxmikanth Rao, J. "Electron rectification through donor-acceptor-heterocyclics connected to cumulenic bridge: a computational study." Open Chemistry 5, no. 3 (September 1, 2007): 793–812. http://dx.doi.org/10.2478/s11532-007-0022-z.

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AbstractDensity Functional Theory (DFT) calculations and Frontier Molecular Orbital (FMO) analysis have been carried out at B3LYP/6-31G(d,p) level of theory on some Donor-Bridge-Acceptor (D-B-A) molecules for their electrical rectification behavior. The donor-acceptor-heterocyclics (D/A-heterocyclics) (namely thiophene, furan and pyrrole rings) are attached as donor and acceptors to the two ends of cumulenic bridge. FMO analysis indicates that the molecules having even number of double bonds in the bridge, possess a complete localization of the MOs i.e., the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are localized on the donor and the acceptor side of the molecules respectively, and LUMO+1 is localized on the donor side, where as in case of odd number of double bonds in the bridge, both the HOMO and LUMOs are delocalized all over the molecule. The Potential Drop (PD) in the former case decreases as the number of double bonds increases in the bridge and due to the presence of the mutually orthogonal and noninteracting π-clouds, they can act as molecular rectifiers. For the molecules with the odd number of double bonds due to the low-lying LUMO delocalized all over the molecule, may find application as molecular wires in molecular electronics circuits.
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2

Zhang, Jing, Chang He, Zhi-Guo Zhang, Dan Deng, Maojie Zhang, and Yongfang Li. "D-A-D structured organic molecules with diketopyrrolopyrrole acceptor unit for solution-processed organic solar cells." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372, no. 2013 (April 13, 2014): 20130009. http://dx.doi.org/10.1098/rsta.2013.0009.

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Four solution-processable D-A-D structured organic molecules with diketopyrrolopyrrole (DPP) as acceptor unit and triphenylamine (TPA) or (4-hexyl)thieno [3,2-b]thiophene (HTT) as donor unit, DPP8-TPA, DPP8-TPA-OR, DPP6-HTT and DPP8-HTT, were designed and synthesized for the application as donor materials in solution-processed organic solar cells (OSCs). The molecules show broad absorption and relatively lower highest occupied molecular orbital energy levels. Photovoltaic properties of the molecules were investigated by fabricating the bulk-heterojunction OSCs with the molecules as donor and PC 71 BM as acceptor. Power conversion efficiency of the OSC based on DPP8-HTT reached 1.5% under the illumination of AM1.5, 100 mW cm −2 .
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3

Jiang, He, Jibiao Jin, Zijie Wang, Wuji Wang, Runfeng Chen, Ye Tao, Qin Xue, Chao Zheng, Guohua Xie, and Wei Huang. "Constructing Donor-Resonance-Donor Molecules for Acceptor-Free Bipolar Organic Semiconductors." Research 2021 (February 9, 2021): 1–10. http://dx.doi.org/10.34133/2021/9525802.

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Organic semiconductors with bipolar transporting character are highly attractive as they offer the possibility to achieve high optoelectronic performance in simple device structures. However, the continual efforts in preparing bipolar materials are focusing on donor-acceptor (D-A) architectures by introducing both electron-donating and electron-withdrawing units into one molecule in static molecular design principles. Here, we report a dynamic approach to construct bipolar materials using only electron-donating carbazoles connected by N-P=X resonance linkages in a donor-resonance-donor (D-r-D) structure. By facilitating the stimuli-responsive resonance variation, these D-r-D molecules exhibit extraordinary bipolar properties by positively charging one donor of carbazole in enantiotropic N+=P-X- canonical forms for electron transport without the involvement of any acceptors. With thus realized efficient and balanced charge transport, blue and deep-blue phosphorescent organic light emitting diodes hosted by these D-r-D molecules show high external quantum efficiencies up to 16.2% and 18.3% in vacuum-deposited and spin-coated devices, respectively. These results via the D-r-D molecular design strategy represent an important concept advance in constructing bipolar organic optoelectronic semiconductors dynamically for high-performance device applications.
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4

Liu, Xin, Yuan Xie, Xinyi Cai, Yunchuan Li, Hongbin Wu, Shi-Jian Su, and Yong Cao. "Synthesis and photovoltaic properties of A–D–A type non-fullerene acceptors containing isoindigo terminal units." RSC Advances 5, no. 130 (2015): 107566–74. http://dx.doi.org/10.1039/c5ra23321f.

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Four solution-processable acceptor–donor–acceptor structured organic molecules with isoindigo as terminal acceptor units and different aromatic rigid planar cores as donor units were designed and synthesized as the acceptor materials in organic solar cells (OSCs).
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5

Bhatta, Ram S., and Mesfin Tsige. "Structural Dependence of Electronic Properties in A-A-D-A-A-Type Organic Solar Cell Material." International Journal of Photoenergy 2015 (2015): 1–7. http://dx.doi.org/10.1155/2015/708048.

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Small conjugated molecules (SCMs) are promising candidates for organic photovoltaic (OPV) devices because of their structural simplicity, well control over synthetic reproducibility, and low purification cost. However, industrial development of SCM-based OPV devices requires improving their performance, which in turn relies on the fundamental understanding of structural dependence of electronic properties of SCMs. Herein, we report the structural and electronic properties of the BCNDTS molecule as a model system for acceptor-acceptor-donor-acceptor-acceptor (A-A-D-A-A) type SCMs, using density functional theory (DFT) and time-dependent DFT methods. Systematic calculations of two-dimensional potential energy surfaces, molecular electrostatic potential surfaces, ground state frontier molecular orbital energies, and the vertical excitation energies are performed. We found that the lowest energy conformation of the BCNDTS molecule is planar. The planar conformation favors the lowest ground state and the excited state energies as well as the strongest oscillator strength. The present results suggest that SCMs containing central dithienosilole cores connected with 2,1,3-benzothiadiazole groups have potential to be an efficient electron donor for OPV devices.
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6

Huang, Yulin, Wenfa Zhou, Xiaofang Li, Li Jiang, and Yinglin Song. "Highly broadband NLO response of acceptor–donor–acceptor materials with a planar conformation." Materials Advances 2, no. 6 (2021): 2097–103. http://dx.doi.org/10.1039/d0ma00918k.

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The third-order NLO properties of A–D–A molecules originally derived from organic photovoltaic (OPV) devices are studied. The results show that NLO performance of planar molecule (O-IDTBR) is better than that of twisted molecule (IDFBR) in solution or film state.
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7

Hayashi, Yuichiro, Ami Morimoto, Takeshi Maeda, Toshiaki Enoki, Yousuke Ooyama, Yasunori Matsui, Hiroshi Ikeda, and Shigeyuki Yagi. "Synthesis of novel π-extended D–A–D-type dipyrido[3,2-a:2′,3′-c]phenazine derivatives and their photosensitized singlet oxygen generation." New Journal of Chemistry 45, no. 4 (2021): 2264–75. http://dx.doi.org/10.1039/d0nj05526c.

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8

Ghosh, Sirina, Sarasija Das, Neha Rani Kumar, Abhijeet R. Agrawal, and Sanjio S. Zade. "Effect of heteroatom (S/Se) juggling in donor–acceptor–donor (D–A–D) fused systems: synthesis and electrochemical polymerization." New Journal of Chemistry 41, no. 20 (2017): 11568–75. http://dx.doi.org/10.1039/c7nj02394d.

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Planarization of donor–acceptor–donor (D–A–D) systems through N-bridges with systematic alteration of S/Se atom(s) resulted in interesting fluorosolvatochromic molecules and their electrochemical polymers.
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9

Solodukhin, Alexander N., Yuriy N. Luponosov, Artur L. Mannanov, Petr S. Savchenko, Artem V. Bakirov, Maxim A. Shcherbina, Sergei N. Chvalun, Dmitry Yu Paraschuk, and Sergey A. Ponomarenko. "Branched Electron-Donor Core Effect in D-π-A Star-Shaped Small Molecules on Their Properties and Performance in Single-Component and Bulk-Heterojunction Organic Solar Cells †." Energies 14, no. 12 (June 17, 2021): 3596. http://dx.doi.org/10.3390/en14123596.

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Star-shaped donor-acceptor molecules are full of promise for organic photovoltaics and electronics. However, the effect of the branching core on physicochemical properties, charge transport and photovoltaic performance of such donor-acceptor materials in single-component (SC) and bulk heterojunction (BHJ) organic solar cells has not been thoroughly addressed. This work shows the comprehensive investigation of six star-shaped donor-acceptor molecules with terminal hexyldicyanovinyl blocks linked through 2,2′-bithiophene π-conjugated bridge to different electron-donating cores such as the pristine and fused triphenylamine, tris(2-methoxyphenyl)amine, carbazole- and benzotriindole-based units. Variation of the branching core strongly impacts on such important properties as the solubility, highest occupied molecular orbital energy, optical absorption, phase behavior, molecular packing and also on the charge-carrier mobility. The performance of SC or BHJ organic solar cells are comprehensively studied and compared. The results obtained provide insight on how to predict and fine-tune photovoltaic performance as well as properties of donor-acceptor star-shaped molecules for organic solar cells.
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10

Turkoglu, G., M. E. Cinar, A. Buyruk, E. Tekin, S. P. Mucur, K. Kaya, and T. Ozturk. "Novel organoboron compounds derived from thieno[3,2-b]thiophene and triphenylamine units for OLED devices." Journal of Materials Chemistry C 4, no. 25 (2016): 6045–53. http://dx.doi.org/10.1039/c6tc01285j.

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Two novel D–A (donor–acceptor) and one D–A–D small molecules containing mesitylborane as an acceptor and triphenylamine as a donor, linked through a thieno[3,2-b]thiophene π-conjugated spacer, are synthesized and characterized.
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11

Subash Sundar, T., R. Sen, and P. Johari. "Rationally designed donor–acceptor scheme based molecules for applications in opto-electronic devices." Physical Chemistry Chemical Physics 18, no. 13 (2016): 9133–47. http://dx.doi.org/10.1039/c6cp00367b.

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Several donor (D)–acceptor (A) based molecules are rationally designed by adopting three different schemes in which the conjugation length, strength of the donor and acceptor moieties, and planarity of the molecules are varied.
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12

Domínguez, Rocío, Núria F. Montcada, Pilar de la Cruz, Emilio Palomares, and Fernando Langa. "Cyclopentadithiophene organic core in small molecule organic solar cells: morphological control of carrier recombination." Physical Chemistry Chemical Physics 19, no. 5 (2017): 3640–48. http://dx.doi.org/10.1039/c6cp08166e.

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Two new planar and symmetrical A–D–A (electron acceptor–electron donor–electron acceptor) small molecules based on a commercial cyclopentadithiophene derivative have been synthesized for solution processed small molecule organic solar cells.
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13

Sheng, Yiqi. "Enhanced blue thermally activated delayed fluorescence with rigid adamantane as non-conjugated linker for space-confined donor-acceptor charge transfer: a theoretical study." Journal of Physics: Conference Series 2338, no. 1 (September 1, 2022): 012022. http://dx.doi.org/10.1088/1742-6596/2338/1/012022.

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Abstract A lack of control over the relative orientation of donor and acceptor moieties in solid films is the main reason for poor electroluminescence efficiency found in most D-σ-A patterns. In this study, adamantane was introduced as the linker for the construction of a D-σ-A system since its rigid but non-conjugated nature. For a systematic study, the same donor (9,9-dimethyl-10-phenyl-9,10-dihydroacridine, DMTPA) and acceptor (2,4,6-triphenyl-1,3,5-triazine, TPZ) block were attached at different sites of the adamantine molecule, forming three kinds of configuration including face-to-face (FF), head-to-tail (HT), and chair (CH) style. DFT/TD-DFT simulation was carried out to investigate the electronic structures, optical characteristics, and charge transfer (ICT) properties of these three designed molecules. Attributed to a non-conjugated adamantane linker, the conjugation between donor and acceptor was disrupted for either of these molecules, resulting in high triplet energy of 2.79, 2.99, and 3.10 eV, respectively. Among them, the face-to-face style molecule presents the smallest ΔEST and greatest charge transfer excitation from donor to acceptor, suggesting an excellent potential for thermal activated delayed fluorescence (TADF). Face-to-face type molecule is a good option for a high-performance blue organic light-emitting diode (OLED) host material based on these results. Our investigation may open a door for designing new host molecule with other donor and acceptor groups to further enhance the efficiency and longevity of OLEDs.
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14

Савченко, В. А., and О. А. Гуськова. "AN IMPACT OF THE ALKYL SIDE CHAINS ON CHARGE TRANSFER PROPERTIES WITHIN THE STACKS OF D-π-A-π-D MOLECULES." Вестник Тверского государственного университета. Серия: Химия, no. 1(51) (March 13, 2023): 68–82. http://dx.doi.org/10.26456/vtchem2023.1.8.

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В статье описываются результаты расчетов методом функционала плотности параметров, определяющих скорость переноса заряда в стопках, состоящих из молекул «донор (D)-π-мостик-акцептор (A)-πмостик-донор (D)». Параметрами расчета по теории Маркуса выступают энергия реорганизации, которая является свойством индивидуальных молекул, а также интеграл переноса заряда, рассчитываемый для молекулярных димеров. Еще одним важным структурным свойством молекул выступает боковой заместитель акцепторного блока – короткие алкильные цепочки линейного или разветвленного типа. Они могут влиять и на значения энергии реорганизации, и на морфологию пленки, то есть, на то, как организованы стопки молекул, от которого, в свою очередь, зависит и интеграл переноса заряда. Наконец, по формуле Эйнштейна-Смолуховского рассчитывается подвижность электронов и дырок для транспорта вдоль направления стэкинга. Эти значения сравниваются с экспериментальными данными, найденными в литературе, для полимеров с аналогичным мономерным звеном и отличающихся от рассчитанных молекул только длиной заместителя акцепторного блока. In this paper, we describe the results of DFT calculations of some parameters defining charge transfer rate in the molecular stacks consisting of the donor (D)-π-bridge-acceptor (A)- π-bridge-donor (D) entities. Within Marcus’ theory for electron transfer, the following parameters need to be calculated: the reorganization energy, being the property of the individual, isolated molecules, and the charge transfer integral for the molecular stacked dimers. Another important structural property is the side substituent of the acceptor block – short alkyl linear or branched chains. They may affect both the reorganization energy and the thin film morphology, i.e. the molecular organization, which influences the value of the transfer integrals. Finally, using the Einstein-Smoluchowski equation for the diffusion of charged particles we define the mobility of electrons and holes for hopping through the molecular stack. The obtained values are compared with the published ones for polymers with analogous repeating units differing however in the length of the acceptor block’s side chains.
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15

Kim, Min Je, Young Woong Lee, Yujeong Lee, Han Young Woo, and Jeong Ho Cho. "Solvent-vapor-annealed A–D–A-type semicrystalline conjugated small molecules for flexible ambipolar field-effect transistors." Journal of Materials Chemistry C 6, no. 21 (2018): 5698–706. http://dx.doi.org/10.1039/c8tc01547c.

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This paper reports a series of acceptor–donor–acceptor-type small molecules based on an oligothiophene–phenylene core with three different electron-accepting terminal groups—dicyanovinyl, cyano-rhodanine, and cyano-indanone, respectively—for application to flexible ambipolar organic field-effect transistors.
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16

Gautam, Prabhat, Rahul Sharma, Rajneesh Misra, M. L. Keshtov, S. A. Kuklin, and Ganesh D. Sharma. "Donor–acceptor–acceptor (D–A–A) type 1,8-naphthalimides as non-fullerene small molecule acceptors for bulk heterojunction solar cells." Chemical Science 8, no. 3 (2017): 2017–24. http://dx.doi.org/10.1039/c6sc04461a.

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Donor–acceptor–acceptor (D–A–A) type 1,8-naphthalimide based small molecules SM1 and SM2 functionalized with tetracyanobutadiene (TCBD) and dicyanoquino-dimethane (DCNQ) modules, showing strong absorption in the visible and near-infrared (NIR) region are reported.
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17

Ledwon, Przemyslaw, Gabriela Wiosna-Salyga, Marian Chapran, and Radoslaw Motyka. "The Effect of Acceptor Structure on Emission Color Tuning in Organic Semiconductors with D–π–A–π–D Structures." Nanomaterials 9, no. 8 (August 17, 2019): 1179. http://dx.doi.org/10.3390/nano9081179.

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A series of novel donor–acceptor D–π–A–π–D compounds were synthesized and characterized in order to determine the influence of different acceptor units on their properties. The introduction of acceptor moieties had a direct impact on the HOMO and LUMO energy levels. Fluorescence spectra of compounds can be changed by the choice of an appropriate acceptor and were shifted from the green to the near-infrared part of spectra. Due to observed concentration induced emission quenching, the green exciplex type host was used to evaluate the potential of synthesized molecules as emitters in organic light emitting diodes (OLEDs).
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18

Sun, Xiao Xia, Ze Biao Tang, and Yu Hu. "Synthesis of a Novel D-A Type Photoelectrical Material: 5,5'-(9,9-Dioctyl-9H-Fluorene-2,7-Diyl)bis(Thiophene-2-Carbaldehyde)." Applied Mechanics and Materials 556-562 (May 2014): 408–11. http://dx.doi.org/10.4028/www.scientific.net/amm.556-562.408.

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A donor-acceptor organic molecule based on fluorene unit as an electron donor and aldehyde group as an electron acceptor has been demonstrated in high yields over four steps. This approach offers a much milder and more efficient route to synthesize the target compound via the Vilsmeier-Haack reaction. Optical spectra show that the electron-accepting groups induce an intermolecular charge transfer, resulting in a shift of the absorbance maximum toward longer wavelength. Such D-A type intermediate compounds as organic molecules display a significantly improved property profile in photoelectrical materials for applications in organic light-emitting diodes (OLEDs), organic photovoltaics (OPVs), and organic field-effect transistors (OFETs).
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19

Wang, Zongrui, Xiangguang Li, Ye Zou, Jiahui Tan, Xiaolong Fu, Jie Liu, Chengyi Xiao, et al. "Tuning charge transport from unipolar (n-type) to ambipolar in bis(naphthalene diimide) derivatives by introducing π-conjugated heterocyclic bridging moieties." Journal of Materials Chemistry C 4, no. 30 (2016): 7230–40. http://dx.doi.org/10.1039/c6tc01769j.

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20

Hinrichs, Winfried, Peer Berges, and Günter Klar. "Elementorganische Verbindungen mit ö-Phenylenresten, XI [1] 3:l-Komplexe von Hexachlor-dibenzo-p-dioxin-2,3-chinon mit 2,3,7,8-Tetramethoxythianthren und -selenanthren / Organometallic Compounds with o-Phenylene Substituents, Part XI [1] 3:1 Complexes of Hexachloro-dibenzo-p-dioxin-2,3-quinone with 2,3,7,8-Tetram ethoxythianthrene and Selenanthrene." Zeitschrift für Naturforschung B 41, no. 9 (September 1, 1986): 1133–41. http://dx.doi.org/10.1515/znb-1986-0913.

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Abstract The title com pounds can be isolated from concentrated solutions of 2,3,7,8-tetramethoxy thianthrene or selenanthrene and tetrachloro-o-benzoquinone as dark blue crystals. Bond distances and bond and folding angles of the components indicate these com pounds to be charge transfer complexes in which the tetramethoxy thianthrene or selenanthrene molecules act as donors (D), the hexachloro-dibenzo-p-dioxin-2,3-quinone molecules as acceptors (A). In the asymmetric units of the two isostructural complexes an acceptor, a donor and another acceptor molecule are arranged parallel to each other. A third acceptor molecule is placed at the front side of the A1 ,D ,A2-arrangement. In the crystal the A1, D, A2,(A3) units are connected by centres of symmetry leading to A1 ,D ,A2 , A1',D',A2', . . . stacks in which the aryl rings of the halves of the molecules are equidistant and parallel to each other. The mean distances between the rings are 340 and 345 pm, respectively
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21

Zhang, Chen, Ming Tang, Bing Sun, Weizhou Wang, Ying Yi, and Fang-Lin Zhang. "A three-step sequence strategy for facile construction of donor–acceptor type molecules: triphenylamine-substituted acenes." Canadian Journal of Chemistry 98, no. 1 (January 2020): 40–48. http://dx.doi.org/10.1139/cjc-2019-0254.

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A new synthetic strategy was successfully developed for highly efficient construction of triphenylamine-substituted polycyclic aromatic hydrocarbons (PAHs), including anthracenes, tetraphenes, pentaphenes, and trinaphthylene. These molecules exhibited special structural characteristics, including donor–acceptor–donor (D–A–D) and donor–acceptor (D–A). Diverse aryl iodides coupled well with chlorinated 2-methyl benzaldehydes via a transient ligand-directed C–H bond arylation strategy to furnish various PAH precursors. The subsequent palladium-catalyzed Suzuki cross-couplings with 4-(diphenylamino)phenylboronic acid produced corresponding triphenylamine derivatives. Further, Brønsted acid promoted cycloaromatization generated the triphenylamine-substituted PAHs readily. The photophysical properties was investigated by UV–vis absorption and fluorescence emission spectroscope together with density functional theory (DFT) calculations.
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22

Song, Xuejing, Min Wang, Lingqian Kong, and Jinsheng Zhao. "Effects of the acceptor pattern and substitution position on the properties of N-phenyl-carbazolyl based donor–acceptor–donor molecules." RSC Advances 7, no. 30 (2017): 18189–98. http://dx.doi.org/10.1039/c7ra01449j.

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Four D–A–D type molecules were designed and synthesized, and their specific properties including optical, redox and thermal stabilities were studied in detail. The influence of substitution and the heteroatom effects were also studied.
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23

Shaker, Mohamed, Jong-Hoon Lee, Cuc Kim Trinh, Wonbin Kim, Kwanghee Lee, and Jae-Suk Lee. "A facile method to synthesize [A′(D′AD)2]-based push–pull small molecules for organic photovoltaics." RSC Advances 5, no. 81 (2015): 66005–12. http://dx.doi.org/10.1039/c5ra06660c.

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Böhm, Stanislav, and Otto Exner. "Revision of the Dual-Substituent-Parameter Treatment; Reaction Series with a Donor Reaction Centre." Collection of Czechoslovak Chemical Communications 72, no. 8 (2007): 1158–76. http://dx.doi.org/10.1135/cccc20071158.

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The dual-substituent-parameter (DSP) treatment was challenged previously as not generally valid. Just in the fundamental reaction, dissociation of 4-substituted benzoic acids and in similar reactions, DPS does not hold for acceptor substituents because the constant reaction centre is itself an acceptor. In this communication, the reverse case was examined, i.e., a reaction series with a donor reaction centre: basicity and acidity of 4-substituted anilines, and acidity of 4-substituted phenols. The reaction energies were calculated for 19 common substituents at the level B3LYP/6-311+G(d,p)//B3LYP/6-311+G(d,p); the substituents effects were also estimated separately in uncharged molecules and in the ions in terms of isodesmic reaction. DSP is valid and its resonance term is highly significant for molecules with acceptor substituents; donor substituents behave differently and cannot be described by simple resonance constants. Basicity of substituted anilines is more complex since the substituent effects are quite different in the free base and in the protonated form: basicity is controlled by a combination of various effects. It is recommended to use DSP only for acceptor substituents with a donor reaction centre or vice versa; otherwise the accuracy is decreased. All results were obtained with isolated molecules and with resonance constants derived on isolated molecules; however, they retain their validity even with the common constants σR determined from the reactions in solution.
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Li, Chengjian, Chaozheng Zhuo, Jingwei Sun, and Mi Ouyang. "Charge–Transfer Fluorescence and Room-Temperature Phosphorescence from a Bisamide-Based Derivative." Crystals 11, no. 11 (November 11, 2021): 1370. http://dx.doi.org/10.3390/cryst11111370.

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The development of organic luminescent materials with bimodal emissions of both fluorescence and room-temperature phosphorescent (RTP) remains a challenge. The investigation of the relationship between fluorescence and RTP performance is especially rare. In this work, we obtained an organic luminescent molecule, 1,4-phenylenebis((9H-carbazol-9-yl)methanone) (PBCM), which exhibits bimodal emissions of cyan fluorescence and yellow RTP in its crystalline state through adopting an electron donor–acceptor–donor (D–A–D) structure. The charge–transfer (CT) effects in the bimodal luminescent properties of PBCM, as well as the single-crystal structures and thermal properties, were investigated. It was found that the CT effect in the singlet states effectively reduces the ∆Est and promotes the ISC processes, resulting in an efficient phosphorescence of PBCM at room temperature. In addition, many strong intermolecular interactions are formed between the donor and acceptor parts of adjacent molecules, leading to the rigid configurations and compact packing of molecules in crystals, which was also confirmed to facilitate the efficient bimodal emissions of PBCM.
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Singh, Gopal, Vandana Bhalla, and Manoj Kumar. "Carbazole-functionalized polyphenylene-decorated solid state emissive D–A–D molecules: reduced donor–acceptor interaction and enhanced emission in the solid state." Physical Chemistry Chemical Physics 17, no. 34 (2015): 22079–89. http://dx.doi.org/10.1039/c5cp02234g.

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27

Yassin, Ali, Philippe Leriche, Magali Allain, and Jean Roncali. "Donor–acceptor–donor (D–A–D) molecules based on isoindigo as active material for organic solar cells." New J. Chem. 37, no. 2 (2013): 502–7. http://dx.doi.org/10.1039/c2nj40879a.

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Zhang, Wei, Jie Kong, Wenqi Xu, Xinmiao Niu, Di Song, Weimin Liu, and Andong Xia. "Probing effect of solvation on photoexcited quadrupolar donor-acceptor-donor molecule via ultrafast Raman spectroscopy." Chinese Journal of Chemical Physics 35, no. 1 (February 2022): 69–76. http://dx.doi.org/10.1063/1674-0068/cjcp2111223.

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The symmetric and quadrupolar donor-acceptor-donor (D-A-D) molecules usually exhibit excited-state charge redistribution process from delocalized intramolecular charge transfer (ICT) state to localized ICT state. Direct observation of such charge redistribution process in real-time has been intensively studied via various ultrafast time-resolved spectroscopies. Femtosecond stimulated Raman spectroscopy (FSRS) is one of the powerful methods which can be used to determine the excited state dynamics by tracking vibrational mode evolution of the specific chemical bonds within molecules. Herein, a molecule, 4,4′-(buta-1,3-diyne-1,4-diyl)bis( N, N-bis(4-methoxyphenyl)aniline), that consists of two central adjacent alkyne (-C≡C-) groups as electron-acceptors and two separated, symmetric N, N-bis(4-methoxyphenyl)aniline at both branches as electron-donors, is chosen to investigate the excited-state photophysical properties. It is shown that the solvation induced excited-state charge redistribution in polar solvents can be probed by using femtosecond stimulated Raman spectroscopy. The results provide a fundamental understanding of photoexcitation induced charge delocalization/localization properties of the symmetric quadrupolar molecules with adjacent vibrational markers located at central position.
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Ghosh, Sirina, Neha Rani Kumar, and Sanjio S. Zade. "Effects of chalcogen atom variation in chalcogenadiazole fused indolo[2,3-a]carbazoles." New Journal of Chemistry 42, no. 9 (2018): 6889–95. http://dx.doi.org/10.1039/c7nj04661h.

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Осадько, И. С. "Передача электронной энергии в одиночной донор-акцепторной паре с триплет-триплетным поглощением." Журнал технической физики 127, no. 7 (2019): 7. http://dx.doi.org/10.21883/os.2019.07.47923.88-19.

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AbstractFörster resonance energy transfer (FRET) is examined in a single donor (D)–acceptor (A) pair whose molecules have both singlet and triplet states. Two cases are considered: (i) the excitation of the D–А pair occurs with the participation of a singlet band of the donor, and (ii) the excitation also involves the participation of an additional triplet–triplet absorption. The triplet state of the donor is shown to have no effect on the expression for the FRET efficiency, but it generates off intervals in the fluorescence track of both the donor and the acceptor. The triplet state of the acceptor strongly affects the expression for the FRET efficiency, making the complete energy transfer impossible and generating off intervals in the acceptor fluorescence track. It is shown that, if the light can excite not only the singlet transition in the donor, but also the triplet–triplet absorption band, then a weak luminescence appears in off intervals, which is orders of magnitude weaker than that in on intervals.
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31

Mehboob, Muhammad Yasir, Muhammad Usman Khan, Riaz Hussain, Rafia Fatima, Zobia Irshad, and Muhammad Adnan. "Designing of near-infrared sensitive asymmetric small molecular donors for high-efficiency organic solar cells." Journal of Theoretical and Computational Chemistry 19, no. 08 (September 18, 2020): 2050034. http://dx.doi.org/10.1142/s0219633620500340.

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Herein, we have designed four small molecular donors (SMDs) with Donor–Acceptor–Acceptor (D–Á–A) backbone having different acceptor units for highly efficient organic solar cells (OSCs). The specific molecular modeling has been made by replacing the additional acceptor unit (A) of recently synthesized TPA-DAA-MDN molecule (R) by employing different highly efficient acceptor units in order to improve the photovoltaic performances of the molecules. A theoretical approach (DFT and TD-DFT) has been applied to investigate the photophysical, opto-electronic and photovoltaic parameters of the designed molecules (DAA1–DAA4) and compared with the reference molecule (R). The red-shifting absorption of SMDs is the most important factor for highly efficient OSCs. Our all formulated molecules showed a red shifted absorption spectrum and also exhibit near IR sensitivity. Acceptor unit modification of R molecule causes reduction in HOMO-LUMO energy gap; therefore, all designed molecules offer better opto-electronic properties as compared to R molecule. A variety of certain critical factors essential for efficient SMDs like frontier molecular orbitals (FMOs), absorption maxima, dipole moment, exciton binding energy along with transition density matrix, excitation energy, open circuit voltages and charge mobilities of (DAA1–DAA4) and R have also been investigated. Generally, low values of reorganizational energy (hole and electron) offer high charge mobility and our all designed molecules are enriched in this aspect. High open circuit voltage values, low excitation energies, large dipole moment values indicate that our designed SMDs are suitable candidates for high-efficiency OSCs. Furthermore, conceptualized molecules are superior and thus are suggested to experimentalist for out-looking future progresses of highly efficient OSCs devices.
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González-Antonio, Oscar, Rebeca Yépez, María Magdalena Vázquez-Alvarado, Blas Flores-Pérez, Norberto Farfán, Carlos Amador-Bedolla, Margarita Romero-Ávila, and Rosa Santillan. "Assessing electronic properties of desymmetrized heterocyclic patterns: towards tuning small molecules for photovoltaic applications." MRS Advances 5, no. 61 (2020): 3171–84. http://dx.doi.org/10.1557/adv.2020.434.

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AbstractA series of highly attainable desymmetrized heterocyclic compounds with Donor-Acceptor-Donor-Acceptor-X (D-A-D-X) architectures were synthesized. The structures, where X corresponds to a heteroaromatic portion (pyridine, ferrocene, thiadiazolopyridine), were designed through computational analysis. Molecular geometries for all compounds were studied and parameters of charge transfer were computed in order to analyse the behaviour in each architecture. Spectroscopic properties (maximum absorption wavelengths, extinction coefficients and HOMO-LUMO gaps) were predicted and measured experimentally. UV-Vis absorption profiles and values of HOMO-LUMO optical gaps (in the vicinity of 2.0 eV), together with the computational results, are properties that position the obtained systems, as potential candidates for developing efficient photovoltaic materials based on synthetically accessible small organic molecules.
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33

POY, Cecília Dominical, and Marinônio Lopes CORNÉLIO. "Electron migration in DNA matrix: an electron transfer reaction." Eclética Química 23 (1998): 99–109. http://dx.doi.org/10.1590/s0100-46701998000100009.

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This paper brings an active and provocative area of current research. It describes the investigation of electron transfer (ET) chemistry in general and ET reactions results in DNA in particular. Two DNA intercalating molecules were used: Ethidium Bromide as the donor (D) and Methyl-Viologen as the acceptor (A), the former intercalated between DNA bases and the latter in its surface. Using the Perrin model and fluorescence quenching measurements the distance of electron migration, herein considered to be the linear spacing between donor and acceptor molecule along the DNA molecule, was obtained. A value of 22.6 (± 1.1) angstroms for the distance and a number of 6.6 base pairs between donor and acceptor were found. In current literature the values found were 26 angstroms and almost 8 base pairs. DNA electron transfer is considered to be mediated by through-space interactions between the p-electron-containing base pairs.
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Poy, Cecília Dominical, and Marinônio Lopes Cornélio. "Electron migration in DNA matrix: an electron transfer reaction." Ecletica Quimica 23, no. 1 (December 7, 1998): 99–109. http://dx.doi.org/10.26850/1678-4618eqj.v23.1.1998.p99-109.

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This paper brings an active and provocative area of current research. It describes the investigation of electron transfer (ET) chemistry in general and ET reactions results in DNA in particular. Two DNA intercalating molecules were used: Ethidium Bromide as the donor (D) and Methyl-Viologen as the acceptor (A), the former intercalated between DNA bases and the latter in its surface. Using the Perrin model and fluorescence quenching measurements the distance of electron migration, herein considered to be the linear spacing between donor and acceptor molecule along the DNA molecule, was obtained. A value of 22.6 (± 1.1) angstroms for the distance and a number of 6.6 base pairs between donor and acceptor were found. In current literature the values found were 26 angstroms and almost 8 base pairs. DNA electron transfer is considered to be mediated by through-space interactions between the p-electron-containing base pairs.
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35

Antwi, B. Y., R. G. D. Taylor, J. Cameron, R. B. Owoare, R. Kingsford-Adaboh, and P. J. Skabara. "Acceptor–donor–acceptor small molecules based on derivatives of 3,4-ethylenedioxythiophene for solution processed organic solar cells." RSC Advances 6, no. 101 (2016): 98797–803. http://dx.doi.org/10.1039/c6ra22897f.

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36

Ans, Muhammad, Javed Iqbal, Ijaz Ahmad Bhatti, and Khurshid Ayub. "Designing dithienonaphthalene based acceptor materials with promising photovoltaic parameters for organic solar cells." RSC Advances 9, no. 59 (2019): 34496–505. http://dx.doi.org/10.1039/c9ra06345e.

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We have designed dithienonaphthalene based A–D–A materials for higher PCE. Our designed molecules have same donor unit with different end-capped acceptor units. All designed molecules are investigated with DFT and TD-DFT approaches.
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Fauzia, Vivi, Akrajas Ali Umar, Muhamad Mat Salleh, and Muhammad Yahaya. "The Effect of Donor:Acceptor Ratio on the Generated Photocurrent of Inkjet Printed Blended Poly (3-Octylthiophene-2.5-Diyl) and (6,6)-Phenyl C71 Butyric Acid Methyl Ester Bulk Heterojunction Organic Solar Cells." Materials Science Forum 663-665 (November 2010): 823–27. http://dx.doi.org/10.4028/www.scientific.net/msf.663-665.823.

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Bulk heterojunction organic solar cells made of blended of the electron donor (D) and electron acceptor (A) molecules were fabricated using inkjet printing technique with three different D:A ratios i.e. 1:3, 1:1 and 3:1 (weight). Poly (3-octylthiophene-2,5-diyl) (P3OT) and (6,6)-phenyl C71 butyric acid methyl ester (PC71BM) were used as donor and acceptor respectively. The generated photocurrents and the power conversion efficiency depend on the donor: acceptor ratio, where the device D:A ratio 3:1 generated higher photocurrent. The photovoltaic performance of the devices may also affected by the microstructure and surface morphology of the active layer film.
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38

Suma, C. S., N. P. Dhanya, and S. Seena. "Design, Synthesis and Study of Non-Linear Optical Properties of Phenyl Bridged Diphenylamine-s-triazine Based Donor-Acceptor Triads Containing Different π-Acceptor Groups." Asian Journal of Chemistry 33, no. 9 (2021): 2167–74. http://dx.doi.org/10.14233/ajchem.2021.23311.

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Novel donor-acceptor triads of starburst D-A-A type incorporating electron deficient triazine moiety as a non-conjugating π-spacer/acceptor with two acceptor/anchoring arms comprising of cyanoacetic acid (DTP-CYA), rhodanine-3-acetic acid (DTP-RHA), barbituric acid (DTP-BA) or thiobarbituric acid (DTP-TBA) linked to triazine core via a phenyl bridge have been synthesized. Diphenylamine is used as the donor moiety and the role of the π-spacer on the absorption spectra and other electronic properties were studied. All the compounds were tested for their non-linear optical properties and determined the non-linear absorption coefficient (β) and non-linear refractive index (n2) in DMF solutions. Improved non-linear optical properties were obtained when compared to the compounds with triazine moiety as a non-conjugating π-spacer/acceptor with rhodanine-3-acetic acid (DTOP-RHA), barbituric acid (DTOP-BA) or thiobarbituric acid (DTOP-TBA) as anchoring/acceptor groups. DTOP series compounds are in the geometry of the molecule where the phenyl π-bridge and the triazine unit are coplanar with the arylidne acceptor unit. The enhanced performance may be due to the structural variants, which expected to improve through bond coupling between the donor and the terminal acceptor parts of the molecules and all compounds show asymmetry in the electron density due to the basic donor-acceptor nature of the structure.
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39

Huang, Chien-Yi, Wan-Hua Lee, and Rong-Ho Lee. "Solution processable star-shaped molecules with a triazine core and branching thienylenevinylenes for bulk heterojunction solar cells." RSC Adv. 4, no. 89 (2014): 48150–62. http://dx.doi.org/10.1039/c4ra07139e.

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Two new star-shaped A–π–D molecules with triazine as a core and an acceptor unit, thienylenevinylene as the π bridge, and tert-butyl-substituted triphenylamine (tTPA)- or carbazole (tCz) as the end group and donor units of TTVTPA and TTVCz were synthesized for their application as donor materials in solution processed bulk heterojunction organic solar cells (OSCs).
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40

Bibi, Shamsa, and Jingping Zhang. "The ratio and topology effects of benzodithiophene donor–benzooxadiazole acceptor fragments on the optoelectronic properties of donor molecules toward solar cell materials." Physical Chemistry Chemical Physics 17, no. 12 (2015): 7986–99. http://dx.doi.org/10.1039/c4cp05814c.

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41

Aziz, El alamy, Amina Amine, Bouzzine Si Mohamed, Hamidi Mohamed, and Mohammed Bouachrine. "Theoretical investigation on the optoelectronic properties of non-centrosymmetric D–A–D hexaazatriphenylene derivatives for photovoltaic applications." Mediterranean Journal of Chemistry 4, no. 4 (June 29, 2015): 168–75. http://dx.doi.org/10.13171/mjc44/015020713/bouachrine.

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In this work, we report theoretical analysis on the geometries and optoelectronic properties of a family of ambipolar donor-acceptor-donor (D-A-D) as new conjugated compounds based on hexaazatriphenylene (HAT) derivatives synthesized by Rafael Juarezet al.. The theoretical ground-state geometry and electronic structure of the studied molecules were investigated by the density functional theory DFT-B3LYP/6-31G(d).The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), gap energies and the open-circuit voltage (Voc) of the studied compounds are calculated and discussed.The obtained results show that these compounds can be used in organic photovoltaic devices as an active layer for organic solar cell.
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42

Terenti, Natalia, Gavril-Ionel Giurgi, Lorant Szolga, Ioan Stroia, Anamaria Terec, Ion Grosu, and Andreea Petronela Crișan. "Effect of the Terminal Acceptor Unit on the Performance of Non-Fullerene Indacenodithiophene Acceptors in Organic Solar Cells." Molecules 27, no. 4 (February 11, 2022): 1229. http://dx.doi.org/10.3390/molecules27041229.

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Four acceptor–donor–acceptor (A–D–A)-type molecules bearing indacenodithiophene as donating central core and various end-capping acceptor units have been designed and synthesised as n-type materials suitable for organic solar cells (OSCs). The studied optical and electrochemical properties supported by theoretical calculations revealed that the nature and the strength of the terminal groups exert a decisive influence on the polymer bulk-heterojunction OSC performance.
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43

Lu, Jing, Yiying Zheng, and Jingping Zhang. "Rational design of phenoxazine-based donor–acceptor–donor thermally activated delayed fluorescent molecules with high performance." Physical Chemistry Chemical Physics 17, no. 30 (2015): 20014–20. http://dx.doi.org/10.1039/c5cp02810h.

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44

Marinelli, Martina, Andrea Candini, Filippo Monti, Alex Boschi, Mattia Zangoli, Elisabetta Salatelli, Filippo Pierini, et al. "Push–pull thiophene-based small molecules with donor and acceptor units of varying strength for photovoltaic application: beyond P3HT and PCBM." Journal of Materials Chemistry C 9, no. 34 (2021): 11216–28. http://dx.doi.org/10.1039/d1tc02641k.

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Here is reported the synthesis of a family of thiophene-based heptamers alternating electron donor (D) and acceptor (A) units in a D–A′–D–A–D–A′–D sequence. Their multiple roles as active materials in BHJ solar cells are presented.
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45

Kazemi, Shahrzad, Youngwoo Jang, Anuradha Liyanage, Paul Karr, and Francis D'Souza. "(Invited) A Carbon Nanotube Binding Bis(pyrenylstyryl)Bodipy-C60 Nano Tweezer: Formation and Photoinduced Charge Separation in Supramolecular C60-Bodipy-SWCNT Triads." ECS Meeting Abstracts MA2022-01, no. 11 (July 7, 2022): 825. http://dx.doi.org/10.1149/ma2022-0111825mtgabs.

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Electron donor-acceptor hybrids comprised of single-wall carbon nanotubes (SWCNT) are promising functional structures having direct applications in energy conversion schemes and molecular optoelectronics. For building such hybrids and exfoliation of SWCNTs, the p-stacking ability of large aromatic compounds such as pyrene is one of the commonly employed approaches. Often, the desired donor or acceptor entities are functionalized to carry one or more pyrene entities and allowed to interact with CNTs. As a suitable electron donor, BODIPYs stand out owing to their ease of structural modifications and rich spectral and redox properties. Consequently, several donor-acceptor conjugates comprised of BF2-chelated dipyrromethene, BODIPY, and the well-known electron acceptor, C60 have been developed. In the present study, we have newly synthesized a nano tweezer comprised of covalently linked BODIPY-C60 carrying two pyrenylstyryl arms, 1. Compound 1 is further allowed to interact with SWCNT(6,5) and SWCNT(7,6) to form the supramolecular C60-BODIPY-SWCNT triads. Upon spectral, electrochemical, and computational characterization, pump-probe spectroscopic studies covering a wide femto-to-millisecond time scale have been performed to establish the occurrence of photoinduced charge separation. The presence of CNT prolonged the lifetime of the charge-separated states revealing the success of the present molecular design strategy for energy harvesting applications. D’Souza, F.; Sandanayaka, A. S. D.; Ito, O. ‘SWNT-Based Supramolecular Nanoarchitectures with Photosensitizing Donor and Acceptor Molecules’ Phys. Chem. Letts. 2010, 1. 2586-2593. B. KC, G. N. Lim, and F. D’Souza, ‘Accelerated Charge Separation in Graphene Decorated Multi-Modular Tripyrene-Subphthalocyanine-Fullerene Donor-Acceptor Hybrids,’ Angew. Chem. Int. Ed. 2015, 54, 5088-5092. Barrejon, L. M. Arellano, F. D’Souza, F. Langa, ‘Bidirectional charge transfer in carbon-based hybrid nanomaterials’ Nanoscale, 2019, 11, 14978-14992. Figure 1
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46

Shaik, Baji, Mujeeb Khan, Mohammed Rafi Shaik, Mohammed A. F. Sharaf, Doumbia Sekou, and Sang-Gyeong Lee. "A-π-D-π-A-Based Small Molecules for OTFTs Containing Diketopyrrolopyrrole as Acceptor Units." Micromachines 12, no. 7 (July 13, 2021): 817. http://dx.doi.org/10.3390/mi12070817.

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A-π-D-π-A-based small molecules 6,6′-((thiophene-2,5-diylbis(ethyne-2,1-diyl))bis(thiophene-5,2-diyl))bis(2,5-bis(2-ethylhexyl)-3-(thiophen-2-yl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione) (TDPP-T) and 6,6′-(((2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-diyl)bis(ethyne-2,1-diyl))bis(thiophene-5,2-diyl))bis(2,5-bis(2-ethylhexyl)-3-(thiophen-2-yl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione) (TDPP-EDOT) have been designed and synthesized. The diketopyrrolopyrrole acts as an electron acceptor, while the thiophene or 3,4-ethylenedioxythiophene acts as an electron donor. The donor–acceptor groups are connected by an ethynyl bridge to further enhance the conjugation. The optoelectronics, electrochemical, and thermal properties have been investigated. Organic thin film transistor (OTFT) devices prepared from TDPP-T and TDPP-EDOT have shown p-type mobility. In as cast films, TDPP-T and TDPP-EDOT have shown a hole mobility of 5.44 × 10−6 cm2 V−1 s−1 and 4.13 × 10−6 cm2 V−1 s−1, respectively. The increase in the mobility of TDPP-T and TDPP-EDOT OTFT devices was observed after annealing at 150 °C, after which the mobilities were 3.11 × 10−4 cm2 V−1 s−1 and 2.63 × 10−4 cm2 V−1 s−1, respectively.
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47

Singha, Nilotpal, Basab Kanti Das, Bapan Pramanik, Saurav Das, and Debapratim Das. "Freeze the dynamicity: charge transfer complexation assisted control over the reaction pathway." Chemical Science 10, no. 43 (2019): 10035–39. http://dx.doi.org/10.1039/c9sc03417j.

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Aqueous CT complexes of donor and acceptor molecules with reactive thiol groups were frozen and lyophilized to get alternate D–A assemblies in the solid state. Oxidation of the thiols resulted in asymmetric disulfides exclusively.
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48

Qiu, Xu, Shanfeng Xue, Yongjin Wu, Mingshuai Chen, Qikun Sun, and Wenjun Yang. "Improving the electroluminescence performance of donor–acceptor molecules by fine-tuning the torsion angle and distance between donor and acceptor moieties." Journal of Materials Chemistry C 4, no. 25 (2016): 5988–95. http://dx.doi.org/10.1039/c6tc01269h.

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49

Meti, Puttavva, and Young-Dae Gong. "2,6-Di(thiophenyl)-1,5-dihydrodipyrrolopyrazine (DT-DPP) structural isomers as donor–acceptor–donor molecules and their optoelectronic investigation." RSC Advances 7, no. 62 (2017): 39228–36. http://dx.doi.org/10.1039/c7ra06270b.

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We report the synthesis and characterization of two new D–A–D molecules via Pd catalyzed C–C and C–N coupling reactions. This illustrates the potential of DT-DPP for promising optoelectronic applications.
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Cho, Min Ju, Gi Eun Park, Seo Yeon Park, Young-Un Kim, and Dong Hoon Choi. "Structural optimization of large acceptor–donor–acceptor-type molecules for improved performance of fullerene-free polymer solar cells." RSC Advances 7, no. 62 (2017): 38773–79. http://dx.doi.org/10.1039/c7ra06879d.

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