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Academic literature on the topic 'Donor-acceptor (D-A) Molecules'

Author: Grafiati
Published: 6 September 2023

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

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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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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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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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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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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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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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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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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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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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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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Book chapters on the topic "Donor-acceptor (D-A) Molecules"

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Zaier, Rania, and Sahbi Ayachi. "Computational Study on Optoelectronic Properties of Donor-Acceptor Type Small π-Conjugated Molecules for Organic Light-Emitting Diodes (OLEDs) and Nonlinear Optical (NLO) Applications." In Density Functional Theory - Recent Advances, New Perspectives and Applications. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.98590.

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Recently, donor-acceptor type molecule that contains electron-rich (D) and electron-deficient (A) moiety has emerged as an interesting approach of molecular design strategy to develop organic light-emitting diodes (OLEDs) and non-linear optical (NLO) devices. In this work, we report a theoretical investigation based on two donor-acceptor (D-A) type small π-conjugated molecules based on dithieno [3,2-b: 2′,3′-d] pyrrole (DTP) and anthracene derivatives. All of the theoretical calculations were performed by Density Functional Theory (DFT) approach at B3LYP/6-31 g(d) level of theory. The structural, electronic, optical and charge transfer properties were investigated. The effect of acceptor blocks (DPA and DTA) on the molecular characteristics was elucidated. The obtained results clearly show that the studied compounds exhibit non-coplanar structures with low electronic band gap values. These relevant structures exhibited important optical absorption and intense emission in the green-yellow region. NLO investigation based on static polarizability (α0), first-order hyperpolarizability (β0) and second-order hyperpolazabilty (ɣ0) demonstrated that the studied materials exhibit excellent NLO properties. Thus, the designed materials showed promising capabilities to be utilized in OLED and NLO applications.
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Zaier, Rania, and Sahbi Ayachi. "Designing Well-Organized Donor-Bridge-Acceptor Conjugated Systems Based on Cyclopentadithiophene as Donors in Bulk Heterojunction Organic Solar Cells: DFT-Based Modeling and Calculations." In Solar Cells - Theory, Materials and Recent Advances. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.94874.

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Two host materials based on CPDT as donors in bulk heterojunction organic solar cells were designed and investigated by means of DFT calculations. The first one (P-CPDTBT3) is a copolymer with D-A configuration and the second one (SM-CPDTDPP) is a D-π-A-π-D type small molecule. The investigated materials exhibited interesting structural properties with high planarity and rigidity originated from intra-molecular non-covalent interactions between the different building blocks. Thanks to their narrow band gaps, the optical absorption spectra have covered the main part of solar spectrum of interest. In addition, some general transport properties have been established. The transition density matrix (TDM) was used to get insight into the interaction of hole–electron localization and the electronic excitation processes. The photovoltaic parameters (FF, Voc) were calculated. The obtained results have been attempted to provide novel structure–property relationships for the rational design strategies of high-performance photovoltaic materials with power conversion efficiency of nearly 10%.
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Enoki, Toshiaki, Morinobu Endo, and Masatsugu Suzuki. "Introduction." In Graphite Intercalation Compounds and Applications. Oxford University Press, 2003. http://dx.doi.org/10.1093/oso/9780195128277.003.0003.

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There are two important features in the structure and electronic properties of graphite: a two-dimensional (2D) layered structure and an amphoteric feature (Kelly, 1981). The basic unit of graphite, called graphene is an extreme state of condensed aromatic hydrocarbons with an infinite in-plane dimension, in which an infinite number of benzene hexagon rings are condensed to form a rigid planar sheet, as shown in Figure 1.1. In a graphene sheet, π-electrons form a 2D extended electronic structure. The top of the HOMO (highest occupied molecular orbital) level featured by the bonding π-band touches the bottom of the LUMO (lowest unoccupied molecular orbital) level featured by the π*-antibonding band at the Fermi energy EF, the zero-gap semiconductor state being stabilized as shown in Figure 1.2a. The AB stacking of graphene sheets gives graphite, as shown in Figure 1.3, in which the weak inter-sheet interaction modifies the electronic structure into a semimetallic one having a quasi-2D nature, as shown in Figure 1.2b. Graphite thus features a 2D system from both structural and electronic aspects. The amphoteric feature is characterized by the fact that graphite works not only as an oxidizer but also as a reducer in chemical reactions. This characteristic stems from the zero-gap-semiconductor-type or semimetallic electronic structure, in which the ionization potential and the electron affinity have the same value of 4.6 eV (Kelly, 1981). Here, the ionization potential is defined as the energy required when we take one electron from the top of the bonding π-band to the vacuum level, while the electron affinity is defined as the energy produced by taking an electron from the vacuum level to the bottom of the anti-bonding π*-band. The amphoteric character gives graphite (or graphene) a unique property in the charge transfer reaction with a variety of materials: namely, not only an electron donor but also an electron acceptor gives charge transfer complexes with graphite, as shown in the following reactions: . . .xC + D → D+ C+x. . . . . .(1.1). . . . . .xC + A → C+x A−. . . . . .(1.2). . . where C, D, and A are graphite, donor, and acceptor, respectively.
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Conference papers on the topic "Donor-acceptor (D-A) Molecules"

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Gosztola, David, Bing Wang, and Michael R. Wasielewski. "Factoring the Contribution of Through-Space and Through-Bond Interactions to Rates of Photoinduced Electron Transfer in Donor-Spacer-Acceptor Molecules using Ultrafast Transient Absorption Spectroscopy." In International Conference on Ultrafast Phenomena. Washington, D.C.: Optica Publishing Group, 1996. http://dx.doi.org/10.1364/up.1996.fe.32.

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It is well known that the rate of intramolecular electron transfer in linked donor-acceptor molecules is not only dependent upon the distance and orientation between the donor (D) and acceptor (A), but is also dependent upon the electronic properties of the intervening spacer (S) molecules between the redox centers[1]. If the distance between D and A is small enough to allow for direct overlap between the frontier orbitals of the donor and acceptor, electron transfer may occur by means of a through-space mechanism. When the D and A centers are too far apart for direct orbital overlap to be important, electron transfer may occur via a superexchange or through bond interaction. Both contributions to the total electronic coupling matrix element for electron transfer between the donor and acceptor depend on the distance and the orientation of the various molecular components. Thus, it is important to hold both the distance and geometry of the donor and acceptor fixed as the properties of the covalent spacer between them are varied. Achieving this degree of structural control in a D-S-A molecule is often a difficult task.
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Okada, Tadashi, Shinya Nishikawa, Kenji Kanaji, and Noboru Mataga. "Dynamics of Intramolecular Electron Transfer in Polar Solvents." In International Conference on Ultrafast Phenomena. Washington, D.C.: Optica Publishing Group, 1990. http://dx.doi.org/10.1364/up.1990.thb5.

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When the electronic interaction between an electron donor (D) and acceptor (A) is very weak, the electron transfer (ET) process is considered to be non-adiabatic. When the interaction become fairly strong, the reaction will become adiabatic. If the electronic interaction becomes sufficiently strong and the energy gap relations are also favorable, the ET process will become barrierless. In such case it is believed that the ET process is governed mainly by the orientational motions of polar solvent molecules or polar groups in the environment surrounding D and A, and the longitudinal dielectric relaxation time τL will be important as a factor controlling the ET rate. In a limit of strong interaction between D and A groups combined by rigid spacer or single bond, its excited singlet state can be regarded as a very polar single molecule and we can observe a large fluorescence Stokes shift due to the solution in polar solvents. For the elucidation of the above mechanisms, especially the interaction of D and A with solvent including its dynamical effects on the ET process, systematic femtosecond-picosecond laser photolysis studies on various combined D, A system with different degrees of electronic interaction between them are of crucial importance.
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Tsourkas, Andrew, Jason Xu, and Gang Bao. "Hybridization Dynamics and Kinetics of Fret-Enhanced Molecular Beacons." In ASME 2001 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2001. http://dx.doi.org/10.1115/imece2001/bed-23163.

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Abstract Many human diseases start with a defect in the genome. Cancer, for example, is a genetic disease that arises from a single cell that behaves abnormally, dividing uncontrollably and leading, eventually, to the development of a tumor. A critical step in diagnosing and treating cancer is to detect cancer cells that result from the mutated genes. In spite of the extensive biomedical research efforts during the last few decades, it is still difficult to detect cancer at its early stages — when a cancer is diagnosed it is often too late to cure. A novel way of achieving early detection of cancer is to detect mRNA transcripts that arise from mutated genes in living cells [1]. We have developed a FRET-enhanced molecular beacons methodology which, combined with the state-of-the-art fluorescence imaging techniques, has the potential to detect cancer cells. FRET (Fluorescence resonance energy transfer) refers to the non-radiative transfer of energy from a donor molecule to an acceptor molecule through dipole-dipole coupling. As shown schematically in Figure 1, molecular beacons are dual labeled antisense oligonucleotides (ODNs) with a fluorophore (A or D) at one end and a quencher (Q) at the other; they are designed to form a hairpin structure in the absence of a complimentary target such that fluorescence of the fluorophore is quenched. Upon hybridization with the target mRNA, the molecular beacon opens up, leading to fluorescence [2,3].
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