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Relevant bibliographies by topics / TD-DFT ICT

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Journal articles

Academic literature on the topic 'TD-DFT ICT'

Author: Grafiati

Published: 4 June 2025

Last updated: 1 August 2025

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Journal articles on the topic "TD-DFT ICT"

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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