Molecular structure investigation of Z-3N(2-ethoxyphenyl)-2-N′(2-ethoxyphenyl)-imino-thiazolidin-4-one by ab initio, DFT and X-ray diffraction methods

Boulakoud, Manel; Toubal, Khaled; Yahiaoui, Salem; Chouaih, Abdelkader; Chita, Giuseppe; Djafri, Ayada; Hamzaoui, Fodil

doi:10.1134/s0022476615070197

Cited by 12 publications

(2 citation statements)

References 14 publications

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“…The carbonyl group wavenumber (C=O) stretching vibration is expected in the literature to be in the range 1710 cm −1 [ 34 ]. In our study, the experimental IR spectrum of carbonyl shows a strong band at 1721 cm −1 and the theoretically calculated value is 1738 cm −1 .…”

Section: Resultsmentioning

confidence: 99%

Experimental spectral characterization, Hirshfeld surface analysis, DFT/TD-DFT calculations and docking studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N(2-methoxyphenyl)-2-N’(2-methoxyphenylimino) thiazolidin-4-one

Djafri

Perveen

Benhalima

et al. 2020

Heliyon

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We reported an experimental and theoretical spectroscopic studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N (2-methoxyphenyl)-2-N’ (2-methoxyphenylimino) thiazolidin-4-one (C 24 H 19 N 3 O 5 S) molecule, using FT-IR, NMR spectroscopy, and density functional theory (DFT) via time-dependent schema (TD-DFT) respectively. The molecular inter-contacts were explored using Hirshfeld surfaces (HS) analysis method. Vibrational frequencies, gauge-independent atomic orbital (GIAO) 1 H and 13 C NMR chemical shift values and frontier molecular orbitals (FMOs) have been calculated from the optimized structure of the molecule by DFT/B3LYP functional with 6-31G(d, p) basis set. Our theoretical results show a good agreement with the experimental data. The calculated UV-visible spectrum employing TD-DFT shows electronic transitions at 388 nm and 495 nm. To get insight on the charge interaction happening inside the molecule, HOMO and LUMO were scrutinized and their calculated energy gap was found to be 2.96 eV. The molecular docking was analyzed via interplay study ofacetyl cholinesterase, and Butyrylcholinesterase using molecular docking methodology.

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Section: Resultsmentioning

confidence: 99%

Experimental spectral characterization, Hirshfeld surface analysis, DFT/TD-DFT calculations and docking studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N(2-methoxyphenyl)-2-N’(2-methoxyphenylimino) thiazolidin-4-one

Djafri

Perveen

Benhalima

et al. 2020

Heliyon

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“…Thiazole compounds have been also studied for their non-linear optical properties (Smokal et al, 2009). Recently, numerous studies have reported the theoretical and experimental structures of this kind of compound (Boulakoud et al, 2015;Khelloul et al, 2016). Prompted by these investigations and in a continuation of our research on the development of organic heterocyclic compounds (Toubal et al, 2012;Rahmani et al, 2016;Bahoussi et al, 2017), we report in this paper the synthesis and crystal structure of the compound (2Z,5Z)-5-(4-nitrobenzylidene)-3-(2-methoxyphenyl)-2-[(2methoxyphenyl)imino]thiazolidin-4-one.…”

Section: Chemical Contextmentioning

confidence: 99%

Crystal and molecular structure of (2Z,5Z)-3-(2-methoxyphenyl)-2-[(2-methoxyphenyl)imino]-5-(4-nitrobenzylidene)thiazolidin-4-one

et al. 2017

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Synthesis, molecular and solid state structure of 5-(5-nitro furan-2-ylmethylen), 3- N -(2-methoxy phenyl), 2- N ′-(2-methoxyphenyl) imino thiazolidin-4-one: X-ray powder diffraction and DFT studies

Rahmani

Djafri

Chouaih

et al. 2017

Journal of Molecular Structure

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Molecular structure investigation of Z-3N(2-ethoxyphenyl)-2-N′(2-ethoxyphenyl)-imino-thiazolidin-4-one by ab initio, DFT and X-ray diffraction methods

Cited by 12 publications

References 14 publications

Experimental spectral characterization, Hirshfeld surface analysis, DFT/TD-DFT calculations and docking studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N(2-methoxyphenyl)-2-N’(2-methoxyphenylimino) thiazolidin-4-one

Experimental spectral characterization, Hirshfeld surface analysis, DFT/TD-DFT calculations and docking studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N(2-methoxyphenyl)-2-N’(2-methoxyphenylimino) thiazolidin-4-one

Crystal and molecular structure of (2Z,5Z)-3-(2-methoxyphenyl)-2-[(2-methoxyphenyl)imino]-5-(4-nitrobenzylidene)thiazolidin-4-one

Synthesis, molecular and solid state structure of 5-(5-nitro furan-2-ylmethylen), 3- N -(2-methoxy phenyl), 2- N ′-(2-methoxyphenyl) imino thiazolidin-4-one: X-ray powder diffraction and DFT studies

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