Synthesis, characterization and DFT calculations of linear and NLO properties of novel (Z)-5-benzylidene-3-N(4-methylphenyl)-2-thioxothiazolidin-4-one

Bensafi, T.; Hadji, Djebar; Yahiaoui, Ahmed; Argoub, Kadda; Hachemaoui, Aïcha; Kenane, Abdelbassat; Baroudi, B.; Toubal, Khaled; Djafri, Ayada; Benkouider, Ali Mustapha

doi:10.1080/17415993.2021.1951729

Cited by 20 publications

(3 citation statements)

References 70 publications

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“…A similar behavior is observed for polaronic state (Th*), where the minimum energy gap is seen for 9Th* (4.00 eV) with the maximum hyperpolarizability value of 2.7 × 10 4 au (see Figure ). The similar observation (inverse relation) is reported in some recent papers. − However, in certain cases, a direct relationship between hyperpolarizability and energy gap is also obtained. − …”

Section: Resultssupporting

confidence: 85%

Enhancement in Nonlinear Optical Response of Oligothiophenes by Induction of Polarons

Ejaz

Sarfaraz

Ayub

2023

ACS Appl. Electron. Mater.

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In this study, the electronic and nonlinear optical properties of neutral ((nTh) and polaronic states (nTh*) of oligothiophenes are studied. Electronic properties are evaluated through HOMO−LUMO gap, ionization potential (IP), and electronic affinity (EA). The results of global reactivity descriptors also indicate the stability of nTh*. The linear and nonlinear optical properties are evaluated through the polarizability and static and dynamic hyperpolarizabilities. The polaronic states of these polymers show high hyperpolarizability (β o ) up to 2.7 × 10 4 au as compared to neutral counterparts. This remarkable increase is mainly due to low transition energies arising from the induction of polaron. The NLO response of polaron-based oligothiophenes are much better than their neutral counterparts. Furthermore, the frequency dependent calculations for polaronic state of oligothiophenes (nTh*) are also performed at commonly used laser frequencies of 532 and 1064 nm. The results of frequency dependent calculations reveal that the values of dynamic hyperpolarizability are more pronounced than static hyperpolarizability. Time-dependent calculations show enough transparency of polaronic state of nTh* in the UV region, which reveals that the materials show good NLO response and could be used in the field of optoelectronics.

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Section: Resultssupporting

confidence: 85%

Enhancement in Nonlinear Optical Response of Oligothiophenes by Induction of Polarons

Ejaz

Sarfaraz

Ayub

2023

ACS Appl. Electron. Mater.

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“…The NLO features of substances as well as their diverse utilization in industry, optics, and other area of activity have enchanted more consciousness just recently. [ 53 ] Nonlinear optical (NLO) materials was mostly applied for identifying the signal processing and optical communication. NLO materials were largely developed using organic compounds.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine from 4‐chloroaniline and 2‐nitrobenzaldehyde

Diya,

Unni,

Rajimon

et al. 2023

Vietnam Journal of Chemistry

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The compound (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine was synthesised and characterised using techniques FTIR, UV‐Vis, NMR and it was compared with the experimental and simulated methods. The compound prepared was optimized using the DFT method employing the basis set B3LYP / cc‐pVDZ. The simulated spectra appeared to be in accordance with the experimental one. The HOMO‐LUMO orbitals and MEP are calculated with the same basis set; the study is chiefly forcasted to the biological activity of the synthesized compound. The wave function regards like localized orbital locator, electron localized function, average localized ionization energy and non‐covalent interaction are also examined as a means of theoretical evidence of the titled compound. The NBO calculations probe the intermolecular and intramolecular movement of charges, and additionally the molecule's stability. The ADMET properties are also considered for the compound with the assistance of Swiss ADMET online tool. The molecular docking analysis was accomplished against the protein (3RW9) of Spermidine dehydrogenase inhibitor employing the software Auto‐dock.

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“…The same assessment has been obtained in several studies. 3,37,38 In our studies 38,39 for 〈𝛼〉 and |𝛼| of (Z)-5-benzylidene-3-N(4methylphenyl)-2-thioxothiazolidin-4-one 38 and 2thioxo-3-N, (4-methylphenyl) thiazolidine-4-one, 39 we showed that the Perdew-Burke-Ernzerhof (PBE0) with a Hartree-Fock (HF) contribution of 25% is the most satisfied functional for calculating 〈𝛼〉 and |𝛼| of rhodanines. It was showed that the PBE0 level which included to GGA functionals for DFT polarizability calculations gives rightly results compared to other DFT levels methods.…”

Section: Polarizabilitymentioning

confidence: 92%

Synthesis and characterization of novel thiosemicarbazide for nonlinear optical applications: combined experimental and theoretical study

HADJI,

BENMOHAMMED,

MOUCHAAL

et al. 2023

Rev.Roum.Chim.

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(E)-4-(4-methoxyphenyl)-1-((E)-3(2nitrophenyl) allylidene) thiosemicarbazide was synthesised and screened for nonlinear optical properties. The novel compound has been characterized by infrared spectroscopy, 1H and 13C nuclear magnetic resonance. The experimental and theoretical optical gap energy is obtained using the Tauc method and density functional theory and has been estimated to be around 2.72 and 2.69 eV, respectively. The synthesized thiosemicarbazide exhibits efficiency hyper-Rayleigh scattering hyperpolarizability is calculated to be 6794.51 a.u. at the PBE0 functional. A direct relationship of the hyper-Rayleigh scattering hyperpolarizability with the optical band gap and between the hyper-Rayleigh scattering hyperpolarizability and electric field-induced second harmonic generation is found. The study showed the potential of the novel thiosemicarbazide as nonlinear optical candidates.

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Synthesis, characterization and DFT calculations of linear and NLO properties of novel (Z)-5-benzylidene-3-N(4-methylphenyl)-2-thioxothiazolidin-4-one

Cited by 20 publications

References 70 publications

Enhancement in Nonlinear Optical Response of Oligothiophenes by Induction of Polarons

Enhancement in Nonlinear Optical Response of Oligothiophenes by Induction of Polarons

Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine from 4‐chloroaniline and 2‐nitrobenzaldehyde

Synthesis and characterization of novel thiosemicarbazide for nonlinear optical applications: combined experimental and theoretical study

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