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Journal articles on the topic 'TD-DFT ICT'

Author: Grafiati

Published: 4 June 2025

Last updated: 1 August 2025

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1

Sierra, Cesar, Brian Castro Agudelo, Cristian Ochoa-Puentes, William Rodriguez-Cordoba, and Andreas Reiber. "Synthesis, characterization, X-ray crystal structure and DFT calculations of 4-([2,2':6',2''-terpyridin]- 4'-yl)phenol." Revista Colombiana de Química 47, no. 1 (2018): 77–85. http://dx.doi.org/10.15446/rev.colomb.quim.v47n1.66281.

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La síntesis de derivados terpiridinicos (Tpy) se ha investigado ampliamente debido a su potencial para la conversión de energía solar. En este artículo se sintetizó y caracterizó el 4-([2,2':6',2'' terpiridin]-4'-il)fenol (TpyOH), a través de varias metodologías como la cristalografía de rayos X y herramientas computacionales. El análisis de rayos X de monocristal mostró que el TpyOH es plano, con ángulos diedros de 5,03° entre el piridinilo central y el anillo fenólico, con presencia de ángulos de 6,05 y 12,2º en la porción terpiridínica. En el cristal, las moléculas están unidas por enlaces

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2

Bouzineb, Yassir, Asmae Fitri, Adil Touimi Benjelloun, Mohammed Benzakour, Mohammed Mcharfi та Mohammed Bouachrine. "Computational study of new pyranylidene-based D-π-A-A dyes: Effect of the change of the auxiliary acceptor". E3S Web of Conferences 469 (2023): 00040. http://dx.doi.org/10.1051/e3sconf/202346900040.

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In this study, four D-π-A-A molecules, based on pyranylidene as the donor, were developed by modification of the auxiliary acceptor. These molecules were theoretically studied using DFT and TD-DFT methods. The optoelectronic and photovoltaic properties were calculated as HOMO, LUMO, Egap, VOC (the open-circuit photovoltage), λmax (the maximum absorption wavelength), Eex (the vertical excitation energies), f (the oscillator strengths) in order to study the effect of auxiliary acceptor change on the enhancement of light absorption capabilities and increase of intramolecular charge transfer ICT.

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3

Gao, Nan, Xiaochen Lin, Jinglin Liu, Yuanzuo Li, and Yanhui Yang. "Photoactuated Properties of Acetylene-Congeners Non-Metallic Dyes and Molecular Design for Solar Cells." Materials 11, no. 10 (2018): 2027. http://dx.doi.org/10.3390/ma11102027.

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This paper theoretically simulated (using DFT and TD-DFT in N,N-dimethylformamide (DMF) solvent) the photodynamic properties of three non-metallic dye molecules with D-π-A1-π-A2 structure. The total photoelectric conversion efficiency (PCE) could be evaluated by the following parameters: the geometric structures, the electronic structures, and the absorption spectra, the analyses of charge difference density (CDD) and natural bond orbitals (NBO), the analyses of ionization potential (IP) and electron affinity (EA) from electronic contribution capacity, the reorganization energies (λh, λe, and

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4

Kaloo, M. A., H. Bashir, M. A. Rather, S. A. Majid, and B. A. Bhat. "DFT and TD-DFT Study of Only First Diaminomalenonitrile Based Molecular Receptor for Fluoride Anion: Correlation of Calculated and Experimental Results." Journal of Scientific Research 13, no. 3 (2021): 923–33. http://dx.doi.org/10.3329/jsr.v13i3.50183.

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In this work, the sensing mechanism of a novel anion receptor, 2-amino-((E)-(4-cyanobenzalidine) amino) maleonitrile reported by Sankar et al. (Analyst 138:4760-4763, 2013) was investigated theoretically with the help of density functional theory (DFT) and time-dependent density functional theory (TD-DFT). From the frontier molecular orbital analysis, it is reasonable to support the proposed charge transfer (ICT) enhancement in the receptor molecule in the presence of F−. A significant reduction in the energy gap (ΔE) from 4.014 eV to 2.342eV between highest occupied and lowest unoccupied ener

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5

Hadjadj, Nasreddine, Mohamed AbdEsselem Dems, Hocine Merazig, and Lamia Bendjeddou. "Synthesis, structure characterization, photoluminescence properties and TD–DFT calculations for two new borates." Acta Crystallographica Section C Structural Chemistry 74, no. 4 (2018): 411–17. http://dx.doi.org/10.1107/s2053229618002681.

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Due to their rich structural chemistry and wide variety of applications, borate materials have provided a rich area of research. In a continuation of this research, diethylammonium bis(2-oxidobenzoato-κ2 O 1,O 2)borate, C4H12N+·BO4(C7H4O)2 −, (1), and propylammonium bis(2-oxidobenzoato-κ2 O 1,O 2)borate, C3H10N+·BO4(C7H4O)2 −, (2), have been synthesized by the reaction of boric acid with salicylic acid under ambient conditions. In both structures, the B atom exhibits a slightly distorted tetrahedral environment formed by the bidentate coordination of two salicylate anions via the O atoms of th

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6

Koraiem, Ahmed I., Islam M. Abdellah, Ahmed El-Shafei, Fathy F. Abdel-Latif, and Reda M. Abd El-Aal. "Synthesis, optical characterization, and TD-DFT studies of novel mero/bis-mero cyanine dyes based on N-Bridgehead heterocycles." Canadian Journal of Chemistry 97, no. 3 (2019): 219–26. http://dx.doi.org/10.1139/cjc-2018-0325.

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Novel mero/bis-mero cyanine dyes based on N-Bridgehead imidazo[1,2-g]quinolino[2,1-a][2,6]naphthyridine have been synthesized and characterized to evaluate intramolecular charge transfer (ICT) effect on the energy gap (E0-0). The UV–vis and emission spectral studies revealed that dyes are absorbed in the region of λmax 485–577 nm and emitted at 567–673 nm. Their solvatochromic behavior in solvents of various polarities, CCl4, C6H6, H2O, CHCl3, acetone, and DMF, was studied to emphasize the effect of solvent polarity on the absorption maxima, molar extinction coefficients of the dyes, and excit

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7

Chriyaa, Mohamed Reda, Hayat EL Ouafy, Walid Iken та ін. "Exploring the impact of spacers in novel indole-based D–π–D–A dyes for high-efficiency DSSCs: A DFT/TD-DFT stud". Current Chemistry Letters 14, № 3 (2025): 533–46. https://doi.org/10.5267/j.ccl.2025.3.004.

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Population growth and economic development have led to an increase in global energy consumption. Solar energy, a major renewable source, is essential to meeting human energy needs. This study, four new organic dyes (A1–A4) with a D–π–D–A structure using DFT and TD-DFT techniques for their potential application in dye-sensitized solar cells (DSSCs). The impact of π-bridge modifications of the A0 (reference molecule) on the structural, photovoltaic, optical and electronic properties was analyzed. The dyes showed band gaps (Egap) ranging from 2.4 to 3.5eV and absorption wavelengths (λ) from 420.1

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8

Benhalima, N., S. Yahiaoui, N. Boubegra, et al. "Quantum chemical investigation of spectroscopic, electronic and NLO properties of (1E, 4E)-1-(3-nitrophenyl)-5-phenylpenta-1,4-dien-3-one." International Journal of Advanced Chemistry 6, no. 1 (2018): 121. http://dx.doi.org/10.14419/ijac.v6i1.11795.

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In the present work the optimized molecular geometry and harmonic vibrational frequencies of chalcone derivative were calculated by DFT/B3LYP method with 6–31G (d,p) basis set. The vibrational assignments were performed on the basis of the potential energy dis-tribution (PED) of the vibrational modes. Natural bond orbital (NBO) analysis has been performed on title compound using B3LYP/6–31G (d,p) and HSEh1PBE /6–31G (d,p) levels in order to elucidate intermolecular hydrogen bonding, intermolecular charge transfer (ICT) and delocalization of electron density. Mulliken atomic charges, natural po

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9

Wang, Yuxi, Meng Zhang, Wenzhi Li, Yi Wang, and Panwang Zhou. "Theoretical Investigation on the “ON-OFF” Mechanism of a Fluorescent Probe for Thiophenols: Photoinduced Electron Transfer and Intramolecular Charge Transfer." Molecules 28, no. 19 (2023): 6921. http://dx.doi.org/10.3390/molecules28196921.

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In this study, the sensing mechanism of (2E,4E)-5-(4-(dimethylamino)phenyl)-1-(2-(2,4dinitrophenoxy)phenyl)penta-2,4-dien-1-one (DAPH-DNP) towards thiophenols was investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The DNP group plays an important role in charge transfer excitation. Due to the typical donor-excited photo-induced electron transfer (d-PET) process, DAPH-DNP has fluorescence quenching behavior. After the thiolysis reaction between DAPH-DNP and thiophenol, the hydroxyl group is released, and DAPH is generated with the reaction showing strong fluorescen

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10

Roger, Maxime, Yann Bretonnière, Yann Trolez, et al. "Synthesis and Characterization of Tetraphenylethene AIEgen-Based Push–Pull Chromophores for Photothermal Applications: Could the Cycloaddition–Retroelectrocyclization Click Reaction Make Any Molecule Photothermally Active?" International Journal of Molecular Sciences 24, no. 10 (2023): 8715. http://dx.doi.org/10.3390/ijms24108715.

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Three new tetraphenylethene (TPE) push–pull chromophores exhibiting strong intramolecular charge transfer (ICT) are described. They were obtained via [2 + 2] cycloaddition–retroelectrocyclization (CA-RE) click reactions on an electron-rich alkyne-tetrafunctionalized TPE (TPE-alkyne) using both 1,1,2,2-tetracyanoethene (TCNE), 7,7,8,8-tetracyanoquinodimethane (TCNQ) and 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ) as electron-deficient alkenes. Only the starting TPE-alkyne displayed significant AIE behavior, whereas for TPE-TCNE, a faint effect was observed, and for TPE-TCNQ a

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11

Kim, Seonah, Hyunhee So, Ji Hye Lee, et al. "Photophysical Properties of Spirobifluorene-Based o-Carboranyl Compounds Altered by Structurally Rotating the Carborane Cages." Molecules 24, no. 22 (2019): 4135. http://dx.doi.org/10.3390/molecules24224135.

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9,9′-Spirobifluorene-based o-carboranyl compounds C1 and C2 were prepared and fully characterized by multinuclear nuclear magnetic resonance (NMR) spectroscopy and elemental analysis. The solid-state structure of C1 was also determined by single-crystal X-ray diffractometry. The two carboranyl compounds display major absorption bands that are assigned to π−π* transitions involving their spirobifluorene groups, as well as weak intramolecular charge-transfer (ICT) transitions between the o-carboranes and their spirobifluorene groups. While C1 only exhibited high-energy emissions (λem = ca. 350 n

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12

Mohbiya, Dhanraj R., and Nagaiyan Sekar. "Tuning ‘Stokes Shift’ and ICT Character by Varying the Donor Group in Imidazo[1,5 a]pyridines: A Combined Optical, DFT, TD-DFT and NLO Approach." ChemistrySelect 3, no. 6 (2018): 1635–44. http://dx.doi.org/10.1002/slct.201702579.

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13

Nagy, Miklós, Béla Fiser, Milán Szőri, László Vanyorek, and Béla Viskolcz. "Optical Study of Solvatochromic Isocyanoaminoanthracene Dyes and 1,5-Diaminoanthracene." International Journal of Molecular Sciences 23, no. 3 (2022): 1315. http://dx.doi.org/10.3390/ijms23031315.

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Isocyanoaminoarenes (ICAAr-s) are a novel and versatile group of solvatochromic fluorophores. Despite their versatile applicability, such as antifungals, cancer drugs and analytical probes, they still represent a mostly unchartered territory among intramolecular charge-transfer (ICT) dyes. The current paper describes the preparation and detailed optical study of novel 1-isocyano-5-aminoanthrace (ICAA) and its N-methylated derivatives along with the starting 1,5-diaminoanthracene. The conversion of one of the amino groups of the diamine into an isocyano group significantly increased the polar c

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14

Thorat, Kishor G., Alok K. Ray, and Nagaiyan Sekar. "Modulating TICT to ICT characteristics of acid switchable red emitting boradiazaindacene chromophores: Perspectives from synthesis, photophysical, hyperpolarizability and TD-DFT studies." Dyes and Pigments 136 (January 2017): 321–34. http://dx.doi.org/10.1016/j.dyepig.2016.08.049.

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15

Kostjukov, V., S. Leontieva, E. Savenko, E. Savchenko, K. Rybakova, and D. Voronin. "COUMARIN 337 IN AQUEOUS SOLUTION: INTERPLAY BETWEEN EXCITATION AND HYDRATION." Russian Journal of Biological Physics and Chemisrty 7, no. 1 (2022): 61–69. http://dx.doi.org/10.29039/rusjbpc.2022.0484.

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Excitation of the C337, highly fluorescent dye in an aqueous solution was studied by the TD-DFT. Through the B3PW91/6-311++G(d, p)/IEFPCM theory level, we obtained the C337 vibronic absorption spectrum which exactly reproduces the experimental maximum. Significant differences are shown between the results of calculating the transition energies using the models of vertical and vibronic transitions. Upon excitation, the main shift of the electron density occurs from C10 to C4 neighboring atom. Thus, large-scale ICT not occur. The effect of excitation on the vibrational spectra of C337 was analyz

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16

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 (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 (

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17

Scholz, Mirko, Caroline Hoffmann, Johannes R. Klein, Marcel Wirtz, Gregor Jung та Kawon Oum. "Exploring Differences in Excited-State Properties of Styryl-BODIPY Chromophores upon Change from α- to β-Substitution". Zeitschrift für Physikalische Chemie 234, № 11-12 (2020): 1735–58. http://dx.doi.org/10.1515/zpch-2019-1374.

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AbstractWe present a femtosecond pump-probe UV-Vis broadband transient absorption spectroscopy study of two styryl-substituted BODIPY chromophores with different position of the substituent. The α-substituted isomer shows typical BODIPY-type spectral features, such as sharp absorption and emission bands, a small Stokes shift and an excited-state lifetime in the 4 ns range, which only weakly depends on the solvent. In contrast, β-styryl-BODIPY features much broader steady-state absorption and emission spectra and a larger Stokes shift, particularly in polar solvents. Transient absorption spectr

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18

Patrizi, Barbara, Concetta Cozza, Adriana Pietropaolo, Paolo Foggi, and Mario Siciliani de Cumis. "Synergistic Approach of Ultrafast Spectroscopy and Molecular Simulations in the Characterization of Intramolecular Charge Transfer in Push-Pull Molecules." Molecules 25, no. 2 (2020): 430. http://dx.doi.org/10.3390/molecules25020430.

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The comprehensive characterization of Intramolecular Charge Transfer (ICT) stemming in push-pull molecules with a delocalized π-system of electrons is noteworthy for a bespoke design of organic materials, spanning widespread applications from photovoltaics to nanomedicine imaging devices. Photo-induced ICT is characterized by structural reorganizations, which allows the molecule to adapt to the new electronic density distribution. Herein, we discuss recent photophysical advances combined with recent progresses in the computational chemistry of photoactive molecular ensembles. We focus the disc

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19

Adamoczky, Anita, Tibor Nagy, Péter Pál Fehér, et al. "Isocyanonaphthol Derivatives: Excited-State Proton Transfer and Solvatochromic Properties." International Journal of Molecular Sciences 23, no. 13 (2022): 7250. http://dx.doi.org/10.3390/ijms23137250.

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Fluorescent probes that exhibit solvatochromic or excited-state proton-transfer (ESPT) properties are essential tools for the study of complex biological or chemical systems. Herein, the synthesis and characterization of a novel fluorophore that reveals both features, 5-isocyanonaphthalene-1-ol (ICOL), are reported. Various solvatochromic methods, such as Lippert–Mataga and Bilot–Kawski, together with time-dependent density functional theory (TD-DFT) and time-resolved emission spectroscopy (TRES), were applied to gain insights into its excited-state behavior. To make comparisons, the octyloxy

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Tedesco, Daniele, Marco Pistolozzi, Riccardo Zanasi, and Carlo Bertucci. "Characterization of the species-dependent ketoprofen/albumin binding modes by induced CD spectroscopy and TD-DFT calculations." Journal of Pharmaceutical and Biomedical Analysis 112 (November 22, 2014): 176–80. https://doi.org/10.1016/j.jpba.2014.11.029.

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Accepted Manuscript version. The Published Journal Article is available on the Journal of Pharmaceutical and Biomedical Analysis, Volume 112, pages 176–180 (DOI: https://doi.org/10.1016/j.jpba.2014.11.029). Supplementary Material available free of charge on the article webpage. © 2014. This Manuscript version is made available under the CC-BY-NC-ND 4.0 license. https://creativecommons.org/licenses/by-nc-nd/4.0/   ABSTRACT The stereospecificity of high-affinity biorecognition phenomena at the basis of the activity of drugs is an important topic of active research in medicinal ch

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21

Do, Bernard, Luc Mallet, Maxime Annereau, et al. "Stability-Guided Formulation of a Light-Sensitive D-LSD Capsule for Clinical Investigation." Pharmaceutics 17, no. 6 (2025): 767. https://doi.org/10.3390/pharmaceutics17060767.

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Background/Objectives: D-lysergic acid diethylamide (D-LSD) is under investigation as a potential therapeutic strategy for alcohol use disorder (AUD). However, the extreme light sensitivity of D-LSD presents a significant challenge in developing suitable pharmaceutical forms, particularly for clinical trial settings. This study proposes a liquid-filled capsule formulation designed to provide accurate dosing while protecting D-LSD from photodegradation. Methods: To support formulation development and ensure its suitability as an investigational medicinal product, a multi-tiered analytical strat

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22

KALOO, Masood Ayoub, Bilal A. BHAT, Sheikh Abdul MAJID, and Murtaza GANI. "COMPUTATIONAL STUDY OF NAPHTHYL BASED SCHIFF BASE MOLECULAR RECEPTOR: COMPARISON OF THEORETICAL WITH EXPERIMENTAL." December 31, 2018. https://doi.org/10.5281/zenodo.2529378.

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In this work, molecular receptor <strong>(R</strong>) which is a Schiff base of naphthalene moiety tethered with diaminomalenonitrile (DAMN), reported by Sankar et al. (<em>New J. Chem. 2014, <strong>38</strong>, 923-926</em>) was studied through density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Absorption spectra of neutral receptor (<strong>R</strong>) as well as its deprotonated form (<strong>R<sup>−</sup></strong>) were calculated using 6-311++G (<em>d, p</em>) basis set in DFT/TD-DFT calculations. Mullikan charge distribution analysis was carried

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23

Mahadik, Suraj S., Purav M. Badani, Dinesh R. Garud, and Rajesh M. Kamble. "D−A Based 2,3‐di(pyridin‐2‐yl)pyrido[2,3‐b]pyrazine Amine derivatives as Blue‐Orange Emitting Materials: Tuning of Opto‐electrochemical and Theoretical properties." ChemistrySelect 8, no. 48 (2023). http://dx.doi.org/10.1002/slct.202303026.

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AbstractA series of six new donor‐acceptor (D−A) type 2,3‐di(pyridin‐2‐yl)pyrido[2,3‐b]pyrazine amine derivatives as blue‐orange light emitting materials were designed, synthesized, characterized and their relevant opto‐electrochemical and theoretical properties have been fully investigated. Absorption spectra of dyes 2–7 possess intramolecular charge transfer (ICT) transitions (λmax=394–449 nm) and positive solvatochromism with emission in the blue‐orange region (λemm=477–582 nm) in solution and solid state. Further, the HOMO (−5.32 to −5.86 eV) and LUMO (−3.34 to −3.40 eV) energy levels were

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24

Dukić, Miljana, Vesna Lazić, Srđan Stavrić, Milica Milenković, and Dušan N. Sredojević. "Computational Study of Interfacial Charge‐Transfer Complexes Between ZnO and Thiol Analogs of Catechol." ChemistrySelect 10, no. 23 (2025). https://doi.org/10.1002/slct.202502227.

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AbstractInterfacial charge‐transfer (ICT) complexes provide an effective strategy for extending the optical absorption of wide‐bandgap oxides into the visible spectrum, a key requirement for enhancing photo‐driven reactions. In this work, density functional theory (DFT) and time‐dependent DFT (TD‐DFT) calculations were employed to investigate the ICT complexes formed between ZnO nanoparticles and benzene derivatives, specifically catechol (CAT), 2‐mercaptophenol (2‐MP), and 1,2‐benzenedithiol (1,2‐BDT). The results show that ZnO complexes with catechol and 2‐mercaptophenol display ICT transiti

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Mubarik, Adeel, Faiza Shafiq, Ammasi Arunkumar, and Xue-Hai Ju. "Design and analysis of diisobutoxybenzodithiophene based donor for application in organic solar cell: DFT and TD-DFT Study." Canadian Journal of Chemistry, December 18, 2024. https://doi.org/10.1139/cjc-2024-0131.

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The newly designed chromophores (BT1-BT7) of the highly unsaturated donor-acceptor (D-A) were theoretically analyzed and recommended for applications in organic solar cells (OSCs). Conjugated A-groups have been replaced in the reference (BTR) during its design. The structural and optoelectronic properties of designed molecules were calculated using density functional theory (DFT) and Time-dependent DFT (TD-DFT) techniques. The frontier molecular orbitals (FMO) study revealed that BT7 has the lowest energy gap of 2.01 eV, which has significantly less than BTR (2.34 eV), and a significant amount

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Mart, Mehmet, Isıl Irmak Kuyucu, and Cagatay Dengiz. "Enaminone‐Based Push–Pull Chromophores: Synthesis, Optical Properties, and Computational Insights." Asian Journal of Organic Chemistry, April 7, 2025. https://doi.org/10.1002/ajoc.202500071.

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Chromophores incorporating enaminone units were efficiently synthesized using click‐type [2+2] cycloaddition‐retroelectrocyclization (CA‐RE) reactions. The preparation of electron‐rich alkynes necessary for these reactions initiated with the synthesis of alkynones via Sonogashira cross‐coupling, followed by nucleophilic conjugate addition to yield the target substrates. Subsequent reactions of these substrates with tetracyanoethylene (TCNE) through [2+2] CA‐RE achieved product yields of 85–93%, while employing the bulkier tetracyanoquinodimethane (TCNQ) produced the desired chromophores with y

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"Organic Chromophores from D–π–A to D–A’–π–A: Influence of the Auxiliary Acceptor on Energy Levels, Molecular Absorption, and Nonlinear Optical Response". Letters in Applied NanoBioScience 12, № 4 (2022): 137. http://dx.doi.org/10.33263/lianbs124.137.

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In this research article, four organic chromophores of type D–Ai–π–A (i=2–4) combining various auxiliary acceptors (Ai) with phenothiazine (PTZ) as the electron donor, thiophene as the π-conjugated bridge, and tricyanovinyl dihydrofuran (TCF) as the electron acceptor have been structured and theoretically studied using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. The effects of various auxiliary acceptors in D–Ai–π–A chromophores on the nonlinear optical (NLO) response have been examined. In this context, the geometric and electronic structures, intramolecular charg

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Duan, Ning, Leyuan Ding, Shaoxiang Yang, Hongyu Tian, and Baoguo Sun. "A “Turn‐On” Fluorescent Probe for the Visual Detection of Total Iron in Wine." Luminescence 39, no. 11 (2024). http://dx.doi.org/10.1002/bio.70021.

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ABSTRACTA turn‐on fluorescent sensor (E)‐4‐((4‐(5‐fluoro‐1H‐benzo[d]imidazol‐2‐yl)benzylidene)amino)phenol (FBAP) for the detection of Fe3+/2+ was synthesized. The fluorescence intensity of probe FBAP solution gradually increased with increased Fe3+ concentration. The low detection limit (LOD) was calculated to be 0.17 nM. The optimized structure and luminescent properties of FBAP were calculated by time‐dependent density functional theory (TD‐DFT) and Solvation Model Density (SMD). The rotation of the dihedral angle and ICT in the imine probe turned off the emission of the benzimidazole, whic

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Vanthiya, Veerapattha, Theeranuch Jaroenchuensiri, Kriangsak Faikhruea, et al. "Indole‐Boron‐Difluoride Complexes with Anticancer and Fluorescence Properties." Chemistry – An Asian Journal, March 15, 2025. https://doi.org/10.1002/asia.202401698.

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Eight indole‐boron‐difluoride complexes were synthesized from 2,3‐arylpyridylindole derivatives via Sonogashira coupling and Larock heteroannulation. These complexes exhibited distinct photophysical properties. Solvent polarity influenced their spectral behavior, showing hypsochromic absorption, bathochromic emission shifts, and aggregation‐induced emission (AIE) in mixed solvents. The ¹⁹F NMR shifts and photophysical properties, including excitation, emission maxima, and Stokes shift, correlated with Hammett substituent constants, highlighting electronic effects on molecular properties. The s

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Tije, Farikou, Crevain Souop Tala Foadin, Alhadji Malloum, Fridolin Tchangnwa Nya, Geh Wilson Ejuh та Jeanet Conradie. "Exploring the Effect of Cyclic-Functionalized Boron-Dipyrromethene on the Optoelectronic and Nonlinear Optical Properties of Coumarin Donor-Based D-Π-A Dyes for Dye-Sensitized Solar Cells: a DFT/TD-DFT Approach". Physica Scripta, 14 травня 2025. https://doi.org/10.1088/1402-4896/add8ea.

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Abstract Coumarin and its derivatives have been widely studied as a photosensitizer for dye-sensitized solar cells (DSSC) with encouraging results. However, its use in such a device is limited by its low spectral response in the red band and near-infrared. In this study, we used boron-dipyrromethene (Bodipy) and heterocycle-functionalized Bodipy (such as cyclopentadiene, pyrrole, furan, and thiophene) as π-spacers to design five D-π-A dyes (CB0 to CB4) based on NKX-2700 dye. The optoelectronic, nonlinear optics (NLO), and intramolecular charge transfer (ICT) properties were studied in detail b

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Sanama, Michael Kennedy, Ismail Abubakari та Surendra Babu Numbury. "The effect of π-spacer on D-A'-π-a system organic dyes for dye-sensitized solar cells (DSSCs) technology: a computational approach”". Oxford Open Materials Science, 18 жовтня 2024. http://dx.doi.org/10.1093/oxfmat/itae012.

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Abstract The globe is consuming more energy as a result of population growth and economic development. One of the most important forms of renewable energy for human usage is solar energy. By modifying the π-spacers, four D-A'-π-A of novel organic dye molecules (D1–D4) have been created in this study. To evaluate the optoelectronic capabilities and photovoltaic qualities of four D-A'-π-A new organic dyes created molecules, density functional theory (DFT) and time-dependent DFT (TD-DFT) theory methodologies through the B3LYP and 6-311G basis set have been employed. To ascertain the effect of dev

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Stoerkler, Timothée, Aymeric Nicolas, Jana El Aghar, et al. "Red‐Shifting ESIPT Fluorescence by Site‐Specific Functionalization in 2‐(2’‐hydroxyphenyl)benzazole Derivatives." ChemPhotoChem, May 17, 2024. http://dx.doi.org/10.1002/cptc.202400079.

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We describe the synthesis, full photophysical study, and ab initio calculations of 2‐(2’‐hydroxyphenyl)benzazole (HBX) fluorophores substituted, at the meta position of the phenol group, by pyridine derivatives. HBX are commonly used as model dyes to study the stimuli‐induced modulation of the Excited State Intramolecular Proton Transfer (ESIPT) process. The meta‐substituted fluorophores reported herein, display a photophysical profile different from the previously reported ortho‐ and para‐substituted HBO pyridine isomers. Indeed, while all dyes undergo spontaneous deprotonation in neutral con

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Sekkat, Yassir, Asmae Fitri, Omar Britel, Adil Touimi Benjelloun, Mohammed Mcharfi та Mohammed Benzakour. "DFT/TDDFT Investigation of the Effect of Electron Acceptor Groups on Photovoltaic Performance Using Phenothiazine‐Based D‐Ai‐π‐A Dyes for DSSC Applications". ChemistrySelect 9, № 36 (2024). http://dx.doi.org/10.1002/slct.202403042.

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AbstractThis review focuses mostly on organic dye‐sensitized solar cells, as they are an attractive, environmentally friendly alternative to traditional silicon solar cells for the production of renewable energy at a lower cost. The dye chromophore is recognized as the central component of the DSSC device. To improve the electrochemical, photovoltaic, and absorption properties of organic sensitizing dyes, we have designed a series of eight new dyes Pi (i = 1.8) based on the DPA‐2 architecture (the reference molecule). We have investigated the effects of internal absorption of different accepto

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Shanmugapriya, R., P. Saravanakumar, C. Nandhini, K. Satheeshkumar, KN Vennila, and Kuppanagounder P. Elango. "A highly selective and sensitive ratiometric fluorescent probe for quantitative detection of Al(III) in different natural matrices." Methods and Applications in Fluorescence, May 11, 2022. http://dx.doi.org/10.1088/2050-6120/ac6eca.

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Abstract Highly selective and sensitive assay of Al(III) using ratiometric fluorescence enhancement is reported in an aqueous solution. The probe (named as RS5) exhibits a red-shift of 54 nm upon binding with Al(III) ion. The significant enhancement response of RS5 at 481 nm is attributed to the formation of a 1:1 complex between the probe and Al(III), wherein RS5 acts as a tridentate NNN-donor ligand. The complexation process is ascertained by 1H, 13C and 27Al NMR and HR-MS spectral techniques. The binding constant of the complex is determined to be 1.3x105 M-1. The ratiometric change in fluo

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Khan, Muhammad Usman, Abida Anwar, Abrar Ul Hassan, Saad M. Alshehri, and Amir Sohail. "DFT simulations of photovoltaic parameters of dye‐sensitized solar cells with new efficient sensitizer of indolo[3, 2‐b]carbazole complexes." Energy Science & Engineering, July 2024. http://dx.doi.org/10.1002/ese3.1834.

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AbstractDeveloping economical and high‐performing sensitizers is crucial in advancing dye‐sensitized solar cells (DSSCs) and optoelectronics. This research paper explores the potential of novel red light‐absorbing organic dyes based on Indolo[3,2‐b]carbazole (ICZ) as the donor applied in co‐sensitizer‐free DSSCs for breakthroughs in photovoltaic (PV) applications. DFT and TD‐DFT based computational methods were employed to calculate the conduction band levels, electron injection capabilities, and power conversion efficiency (PCE) of metal‐free organic dyes (ICZ1–ICZ9) having D‐A‐π‐A architectu

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Wei, Jia, Junyi Yang, Linpo Yang, Yuanzuo Li, and Yinglin Song. "Tunable third‐order NLO properties of acene derivatives with molecular structural modification." International Journal of Quantum Chemistry 124, no. 4 (2024). http://dx.doi.org/10.1002/qua.27354.

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AbstractThe substitution of heteroatoms and the expansion of π‐conjugated units have significant effects on the photoelectric properties of polycyclic aromatic hydrocarbons (PAHs). In this study, based on the experimental molecule PBC, 10 acene derivatives containing the pyrrole group were designed by three strategies: (1) changing the connection position of the pyrrole group, (2) exchanging the position of the N atom, and (3) increasing the length of the π‐linker. Density functional theory (DFT) was used to optimize the molecular geometric structure. Time‐dependent density functional theory (

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Boshra, Mona, Omima M. I. Adly, Ebtesam M. Abdelrhman, Mohamed F. Eid, and Fatma Samy. "Novel Cu(II) and Zn(II) Nanocomplexes Based on 5,6‐Diphenyl‐1,2,4‐Triazine: Preparation, Spectroscopic, TD‐DFT Calculations, Molecular Docking and Solvatochromic Studies." Applied Organometallic Chemistry, September 16, 2024. http://dx.doi.org/10.1002/aoc.7752.

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ABSTRACTThe reaction between 2‐hydroxy‐1‐naphthaldehyde and 3‐hydrazino‐5,6‐diphenyl‐1,2,4‐triazine produced a novel hydrazone ligand (DTHMN), which reacted with Cu(II) and Zn(II) metal ion in molar ratio 1:1, giving octahedral Cu(II)‐DTHMN and tetrahedral Zn(II)‐DTHMN nanosized complexes. The structural geometries have been elucidated on the basis of elemental analysis, nuclear magnetic resonance, infrared, electronic, and electron spin resonance spectra, and magnetic and molar conductance measurements as well as x‐ray diffraction and thermal analysis. TEM analysis showed that Zn(II)‐DTHMN co

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Mehkoom, Mohd, Abid Ali, Mohammad Jane Alam, Farman Ali, S. M. Afzal та Shabbir Ahmad. "Intramolecular charge transfer-based linear and nonlinear optical properties of a D–π–A–π–D type organic chromophore: Experimental and computational approach". Journal of Nonlinear Optical Physics & Materials 31, № 02 (2021). http://dx.doi.org/10.1142/s0218863522500060.

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In the sight of the present demand of scientific exploration in nonlinear optics (NLO), we synthesized a symmetric donor–[Formula: see text]–acceptor–[Formula: see text]–donor (D–[Formula: see text]–A–[Formula: see text]–D) type organic chromophore [2-[2,6-di((E)-styryl)]-4H-pyran-4-ylidene]malononitrile (M1) for linear and nonlinear optical studies. The structural character of the compound M1 was confirmed using 1H NMR, [Formula: see text]C NMR, and IR spectroscopy. The intramolecular charge transfer (ICT) in molecule M1 has been analyzed using absorption and fluorescence spectrometry in diff

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Abd El-Nasser, Mohamed G., and Toka I. Ismail. "Synthesis, characterization, molecular docking studies, and theoretical calculations of novel Ni (II), Cu (II), and Zn (II) complexes based on benzothiazole derivative." BMC Chemistry 19, no. 1 (2025). https://doi.org/10.1186/s13065-025-01576-1.

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Abstract Benzothiazole derivative (L) metal complexes with copper, nickel, and zinc have been synthesized. The structures of the prepared compounds were studied using various spectroscopic techniques, including 1H NMR spectroscopy, magnetic measurements, thermogravimetric analysis (TGA), electronic spectroscopy, and molar conductance. These techniques were employed to examine and validate the structures of the synthesized compounds. The copper and zinc complexes exhibit octahedral geometries, while the nickel complex adopts a distorted square planar geometry. The nonlinear optical (NLO) proper

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Bibi, Shamsa, Aamna Imtiaz, Shabbir Muhammad, et al. "Tailoring the donor moieties in TPA‐based organic dyes for efficient photovoltaic, optical and nonlinear optical response properties." International Journal of Quantum Chemistry 124, no. 7 (2024). http://dx.doi.org/10.1002/qua.27362.

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AbstractThe current study reports tailoring the electronic donor structures of organic dyes to modify their optical and nonlinear optical (NLO) response properties. Five (5) tri‐phenyl amine (TPA) based Donor‐π‐Acceptor (D‐π‐A) organic dyes with the codes ICAA1, ICAA2, ICAA3, ICAA4, and ICAA5 were designed and investigated for their optical and NLO properties using quantum chemical methods. Optical and NLO properties of these dyes were studied by CAM‐B3LYP method and 6‐311G* basis set. The focus has been on the impact of adding secondary donors and shifting their substitutions at ortho (o), me

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Nichols, Katarina A., S. X. Hu, Alexander J. White, et al. "Time-dependent density-functional theory study on nonlocal electron stopping for inertial confinement fusion." Physics of Plasmas 31, no. 6 (2024). http://dx.doi.org/10.1063/5.0201735.

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Understanding laser–target coupling is of the utmost importance for achieving high performance in laser-direct-drive (LDD) inertial confinement fusion (ICF) experiments. Thus, accurate modeling of electron transport and deposition through ICF-relevant materials and conditions is necessary to quantify the total thermal conduction and ablation. The stopping range is a key transport quantity used in thermal conduction models; in this work, we review the overall role that the electron mean free path (MFP) plays in thermal conduction and hydrodynamic simulations. The currently used modified Lee–Mor

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Talbi, Dahbia, Stella Christodoulou, Maysa Yusef Buey, and Mathias Rapaciolic Tzonka Mineva. "Stability of ice-embedded glycine under space ionizing radiations: a RT-TD-DFT and DFT study." Life Sciences in Space Research, June 2025. https://doi.org/10.1016/j.lssr.2025.06.009.

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Ali, Ali A., M. M. Elsawy, Nashwa M. Saleh, Ahmed A. El-Henawy, Fatimah Ali M. Al-Zahrani, and H. Abd El-Wahab. "Efficient green synthesis and characterization of bridged nitrogen heterocyclic systems and application on polyester fabric with quinoxaline and isoxazole nuclei." Pigment & Resin Technology, March 13, 2025. https://doi.org/10.1108/prt-10-2024-0109.

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Purpose This study aims to explore a rapid, less expensive, clean and environmentally friendly approach to the synthesis of disperse dyes based on 4-substituted benzenesulfonamide derivatives and evaluate their uses as colorants for dying and printing on polyester fabric. Design/methodology/approach The disperse dyes were created by dissolving solution of the diazonium salt of a 4-substituted benzenesulfonamide derivative 1 reaction with N’-(2-bromobenzylidene)-2-cyanoacetohydrazide in 25 mL of ethanol was added to the diazonium salt. The reaction mixture was then stirred in an ice bath for 2

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Elbardisy, Hadil M., Tarek S. Belal, Mohsen M. T. El‐Tahawy, Wael Talaat, and Reda M. Keshk. "A New Fluorescence Probe for the Quantification of Acetylcysteine and Carbocisteine in Bulk and Spiked Urine: Greenness Appraisal by Exploiting Different GAC‐Metric Strategies." Luminescence 40, no. 1 (2025). https://doi.org/10.1002/bio.70077.

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ABSTRACTHerein, a novel spectrofluorometric sensor is proposed for the sensitive analysis of two nonfluorescent mucolytic drugs, namely, acetylcysteine (ACT) and carbocisteine (CST), utilizing the newly synthesized 2‐[(2‐hydroxyethyl)‐(2,8,10‐trimethylpyrido[2′,3′:3,4]pyrazolo[1,5‐a]pyrimidin‐4‐yl)‐amino]‐ethanol as a fluorescence probe (Flu. Probe). This fluorophore exhibits fluorescence emission at 445 nm upon excitation at 275 nm. The addition of increasing concentrations of each drug resulted in quantitative quenching of the Flu. Probe's fluorescence. Investigation into the quenching mecha

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