2-thioxo -3N-(2-ethoxyphenyl) -5[4′-methyl -3′N-(2′-ethoxyphenyl) thiazol-2′(3′H)-ylidene] thiazolidin-4-one: Growth, spectroscopic behavior, single-crystal investigation, Hirshfeld surface analysis, DFT/TD-DFT computational studies and NLO evaluation

Khelloul, Nawel; Toubal, Khaled; Boukabcha, Nourdine; Dege, Necmi; Djafri, Ahmed; Belkafouf, Nour El Houda; Benhalima, Nadia; Djafri, Ayada; Chouaih, Abdelkader; Atalay, Yusuf

doi:10.1080/10426507.2022.2134373

Cited by 4 publications

(2 citation statements)

References 80 publications

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“…RDG analysis is a visual technique used to enhance comprehension of intermolecular and intramolecular non‐conjugated interactions [38]. The reduced gradient of the density as a function of the electron density multiplied by the sign of the second eigenvalue of the Hessian matrix [39].…”

Section: Resultsmentioning

confidence: 99%

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Red‐emitting 4‐methyl coumarin fused barbituric acid as an electrochemical sensor for catechol detection and probe for latent fingerprints

Yashyanaik,

Venkatesh,

Ereshnaik

et al. 2024

Luminescence

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Herein, we have reported a red‐emitting 4‐methyl coumarin fused barbituric acid azo dye (4‐MCBA) synthesized by conventional method. Density functional theory (DFT) studies of tautomer compounds were done using (B3LYP) with a basis set of 6‐31G(d,p). NLO analysis has shown that tautomer has mean first‐order hyperpolarisabilities (β) value of 1.8188 × 10−30 esu and 1.0470 × 10−30 esu for azo and hydrazone forms, respectively, which is approximately nine and five times greater than the magnitude of urea. 4‐MCBA exhibited two absorption peaks in the range of 290–317 and 379–394 nm, and emission spectra were observed at 536 nm. CV study demonstrated that the modified 4‐MCBA/MGC electrode exhibited excellent electrochemical sensitivity towards the detection of catechol and the detection limit is 9.39 μM under optimum conditions. The 4‐MCBA employed as a fluorescent probe for the visualisation of LFPs on various surfaces exhibited Level‐I to level‐II LFPs, with low background interference.

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Section: Resultsmentioning

confidence: 99%

“…RDG analysis is a visual technique used to enhance comprehension of intermolecular and intramolecular non-conjugated interactions [38].…”

Section: Rdg Analysismentioning

confidence: 99%

Red‐emitting 4‐methyl coumarin fused barbituric acid as an electrochemical sensor for catechol detection and probe for latent fingerprints

Yashyanaik,

Venkatesh,

Ereshnaik

et al. 2024

Luminescence

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Synthesis, SC-XRD structure, spectroscopy, intermolecular interactions, DFT/TD-DFT investigation, and (static, dynamic) NLO properties of (2E,5Z)-3-(4-fluorophenyl)-2-(4-fluorophenylimino)-5-((E)-3-(2-nitrophenyl) allyliden) thiazolidin-4-one

Kheddam,

Djafri,

Megrouss

et al. 2024

Journal of Molecular Structure

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Theoretical Investigation of Structural, Spectroscopic (IR, ¹ H and ¹³ C NMR), Static, and Frequency-Dependent Nonlinear Optical Properties of 4-[(1E)-3-(4-Methoxyphenyl)-3-Oxoprop-1-en-1-yl]Phenyl 4-Methylbenzene-1-Sulfonate

Bensebaa,

Boukelkoul,

Tamer

et al. 2023

Polycyclic Aromatic Compounds

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2-thioxo -3N-(2-ethoxyphenyl) -5[4′-methyl -3′N-(2′-ethoxyphenyl) thiazol-2′(3′H)-ylidene] thiazolidin-4-one: Growth, spectroscopic behavior, single-crystal investigation, Hirshfeld surface analysis, DFT/TD-DFT computational studies and NLO evaluation

Cited by 4 publications

References 80 publications

Red‐emitting 4‐methyl coumarin fused barbituric acid as an electrochemical sensor for catechol detection and probe for latent fingerprints

Red‐emitting 4‐methyl coumarin fused barbituric acid as an electrochemical sensor for catechol detection and probe for latent fingerprints

Synthesis, SC-XRD structure, spectroscopy, intermolecular interactions, DFT/TD-DFT investigation, and (static, dynamic) NLO properties of (2E,5Z)-3-(4-fluorophenyl)-2-(4-fluorophenylimino)-5-((E)-3-(2-nitrophenyl) allyliden) thiazolidin-4-one

Theoretical Investigation of Structural, Spectroscopic (IR, ¹ H and ¹³ C NMR), Static, and Frequency-Dependent Nonlinear Optical Properties of 4-[(1E)-3-(4-Methoxyphenyl)-3-Oxoprop-1-en-1-yl]Phenyl 4-Methylbenzene-1-Sulfonate

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2-thioxo -3N-(2-ethoxyphenyl) -5[4′-methyl -3′N-(2′-ethoxyphenyl) thiazol-2′(3′H)-ylidene] thiazolidin-4-one: Growth, spectroscopic behavior, single-crystal investigation, Hirshfeld surface analysis, DFT/TD-DFT computational studies and NLO evaluation

Cited by 4 publications

References 80 publications

Red‐emitting 4‐methyl coumarin fused barbituric acid as an electrochemical sensor for catechol detection and probe for latent fingerprints

Red‐emitting 4‐methyl coumarin fused barbituric acid as an electrochemical sensor for catechol detection and probe for latent fingerprints

Synthesis, SC-XRD structure, spectroscopy, intermolecular interactions, DFT/TD-DFT investigation, and (static, dynamic) NLO properties of (2E,5Z)-3-(4-fluorophenyl)-2-(4-fluorophenylimino)-5-((E)-3-(2-nitrophenyl) allyliden) thiazolidin-4-one

Theoretical Investigation of Structural, Spectroscopic (IR, 1 H and 13 C NMR), Static, and Frequency-Dependent Nonlinear Optical Properties of 4-[(1E)-3-(4-Methoxyphenyl)-3-Oxoprop-1-en-1-yl]Phenyl 4-Methylbenzene-1-Sulfonate

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Product

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About

Theoretical Investigation of Structural, Spectroscopic (IR, ¹ H and ¹³ C NMR), Static, and Frequency-Dependent Nonlinear Optical Properties of 4-[(1E)-3-(4-Methoxyphenyl)-3-Oxoprop-1-en-1-yl]Phenyl 4-Methylbenzene-1-Sulfonate