Publications by authors named "Ahmed Djafri"

5 Publications

  • Page 1 of 1

Mol-ecular and crystal structure, Hirshfeld analysis and DFT investigation of 5-(furan-2-yl-methyl-idene)thia-zolo[3,4-]benzimidazole-2-thione.

Acta Crystallogr E Crystallogr Commun 2020 Dec 13;76(Pt 12):1832-1836. Epub 2020 Nov 13.

Laboratory of Organic Applied Synthesis (LSOA), Department of Chemistry, Faculty of Sciences, University of Oran 1, Ahmed Ben Bella, 31000 Oran, Algeria.

The thia-zolo[3,4-]benzimidazole fused-ring system in the title compound, CHNOS, is nearly planar, the r.m.s. deviation being 0.0073 Å. The thia-zolo-benzimidazole-2-thione system is almost in the same plane as the furan-2-yl-methyl-ene moiety, with a dihedral angle of 5.6 (2)° between the two least-squares planes. In the crystal, adjacent mol-ecules are connected by weak inter-molecular inter-actions (C-H⋯N and slipped π-π stacking) into a three-dimensional network. The nature of the inter-molecular inter-actions was also qu-anti-fied by Hirshfeld surface analysis. DFT analysis indicates a good agreement of the experimentally determined and the theoretically calculated mol-ecular structures.
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http://dx.doi.org/10.1107/S2056989020015017DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7784651PMC
December 2020

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.

Heliyon 2020 Dec 22;6(12):e05754. Epub 2020 Dec 22.

College of Science, Physics Department, Alfaisal University, P.O. Box 50927, Riyadh, 11533, Saudi Arabia.

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 (CHNOS) 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)H andC 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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http://dx.doi.org/10.1016/j.heliyon.2020.e05754DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7770550PMC
December 2020

Crystal and mol-ecular structure of (2,5)-3-(2-meth-oxy-phen-yl)-2-[(2-meth-oxy-phen-yl)imino]-5-(4-nitro-benzyl-idene)thia-zolidin-4-one.

Acta Crystallogr E Crystallogr Commun 2017 Apr 14;73(Pt 4):511-514. Epub 2017 Mar 14.

Laboratory of Technology and Solid Properties (LTPS), Abdelhamid Ibn Badis University, BP 227 Mostaganem 27000, Algeria.

In the title compound, CHNOS, the thia-zole ring (r.m.s. deviation = 0.012 Å) displays a planar geometry and is surrounded by three fragments, two meth-oxy-phenyl and one nitro-phenyl. The thia-zole ring is almost in the same plane as the nitro-phenyl ring, making a dihedral angle of 20.92 (6)°. The two meth-oxy-phenyl groups are perpendicular to the thia-zole ring [dihedral angles of 79.29 (6) and 71.31 (7)° and make a dihedral angle of 68.59 (7)°. The mol-ecule exists in an , conformation with respect to the C=N imine bond. In the crystal, a series of C-H⋯N, C-H⋯O and C-H⋯S hydrogen bonds, augmented by several π-π(ring) inter-actions, produce a three-dimensional architecture of mol-ecules stacked along the -axis direction. The experimentally derived structure is compered with that calculated theoretically using DFT(B3YLP) methods.
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http://dx.doi.org/10.1107/S2056989017003218DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5382610PMC
April 2017

Crystal structure and Hirshfeld surface analysis of ethyl 2-{[4-ethyl-5-(quinolin-8-yloxymeth-yl)-4-1,2,4-triazol-3-yl]sulfan-yl}acetate.

Acta Crystallogr E Crystallogr Commun 2017 Feb 13;73(Pt 2):173-176. Epub 2017 Jan 13.

Laboratory of Technology and Solid Properties (LTPS), Abdelhamid Ibn Badis University, BP 227 Mostaganem 27000, Algeria.

In the title compound, CHNOS, the 1,2,4-triazole ring is twisted with respect to the mean plane of quinoline moiety at 65.24 (4)°. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯N hydrogen bonds, forming the three-dimensional supra-molecular packing. π-π stacking between the quinoline ring systems of neighbouring mol-ecules is also observed, the centroid-to-centroid distance being 3.6169 (6) Å. Hirshfeld surface (HS) analyses were performed.
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http://dx.doi.org/10.1107/S205698901700041XDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5290559PMC
February 2017

Crystal structure of (2Z,5Z)-3-(4-meth-oxy-phen-yl)-2-[(4-meth-oxy-phenyl)-imino]-5-[(E)-3-(2-nitro-phen-yl)allyl-idene]-1,3-thia-zolidin-4-one.

Acta Crystallogr E Crystallogr Commun 2016 Feb 13;72(Pt 2):155-7. Epub 2016 Jan 13.

Laboratory of Technology and Properties of Solids, Abdelhamid Ibn Badis University, BP 227 Mostaganem 27000, Algeria.

In the title compound, C26H21N3O5S, the thia-zole ring is nearly planar with a maximum deviation of 0.017 (2) Å, and is twisted with respect to the three benzene rings, making dihedral angles of 25.52 (12), 85.77 (12) and 81.85 (13)°. In the crystal, weak C-H⋯O hydrogen bonds and C-H⋯π inter-actions link the mol-ecules into a three-dimensional supra-molecular architecture. Aromatic π-π stacking is also observed between the parallel nitro-benzene rings of neighbouring mol-ecules, the centroid-to-centroid distance being 3.5872 (15) Å.
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http://dx.doi.org/10.1107/S2056989016000207DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4770957PMC
February 2016
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