Search Results - "Khelloul, Nawel"

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 by Djafri, Ahmed, Perveen, Fouzia, Benhalima, Nadia, Khelloul, Nawel, Rahmani, Rachida, Djafri, Ayada, Chouaih, Abdelkader, Kanoun, Mohammed Benali, Goumri-Said, Souraya

“…We reported an experimental and theoretical spectroscopic studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N (2-methoxyphenyl)-2-N’ (2-methoxyphenylimino)…”
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Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N-(4-nitrobenzylidene)-3-chlorobenzenamine: A combined experimental and theoretical study by Guerroudj, Ahlam Roufieda, Boukabcha, Nourdine, Benmohammed, Abdelmadjid, Dege, Necmi, Belkafouf, Nour El Houda, Khelloul, Nawel, Djafri, Ayada, Chouaih, Abdelkader

“…•The experimental structure was characterized by FT-IR, UV-Vis and NMR.•The optimized geometry is computed and spectroscopic properties of NBCA were…”
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Spectral investigation, TD-DFT study, Hirshfeld surface analysis, NCI-RDG, HOMO-LUMO, chemical reactivity and NLO properties of 1-(4-fluorobenzyl)-5-bromolindolin-2,3‑dione by Boukabcha, Nourdine, Benmohammed, Abdelmadjid, Belhachemi, Mohammed Hadj Mortada, Goudjil, Meriem, Yahiaoui, Salem, Megrouss, Youcef, Djafri, Ahmed, Khelloul, Nawel, Benyehlou, Zohra Douaa, Djafri, Ayada, Chouaih, Abdelkader

“…•The experimental structure was characterized by FT-IR, UV–Vis and NMR.•The optimized geometry of FBID molecule was computed and its spectroscopic properties…”
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Synthesis, structural determination, Hirshfeld surface analysis, 3D energy frameworks, electronic and (static, dynamic) NLO properties of o-Nitroacetanilide (o-NAA): A combined experimental and quantum chemical study by Boukabcha, Nourdine, Direm, Amani, Drissi, Mokhtaria, Megrouss, Youcef, Khelloul, Nawel, Dege, Necmi, Tuna, Murat, Chouaih, Abdelkader

“…[Display omitted] •An organic crystal was synthesized and structurally characterized.•The structure was optimized, the spectra computed and the MEP map…”
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Synthesis, crystallographic and spectroscopic investigation, chemical reactivity, hyperpolarizabilities and in silico molecular docking study of (Z)-2N-(tert‑butylimino)-3N’-(4-methoxyphenyl) thiazolidin-4-one by Boudjenane, Fatima Zohra, Triki-Baara, Fayssal, Boukabcha, Nourdine, Belkafouf, Nour El Houda, Dege, Necmi, Saidj, Merzouk, Khelloul, Nawel, Djafri, Ayada, Chouaih, Abdelkader

“…•New synthesized compound was analyzed by X-ray crystallography and spectroscopy.•Hirshfeld surface and RDG were used to highlight the intermolecular…”
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Synthesis, structural, spectroscopic, intermolecular interactions, kinetic stability, charge transfer method with DNA bases and electronic properties of (E)-3-(2-ethoxyphenyl)-5-(3-(2-methoxyphenyl)-4methylthiazol-2(3H)-ylidene)-2-thioxothiazolidin-4-one: Computational and experimental approach by Nekrouf, Asma, Toubal, Khaled, Megrouss, Youcef, Belkafouf, Nour El Houda, Djafri, Ahmed, Khelloul, Nawel, Daran, Jean-Claude, Djafri, Ayada, Chouaih, Abdelkader

“…•A novel thiazolidinone was synthesized and characterized.•HS, RDG and NBO studies were discussed.•DNA bases behavior was analyzed with ECT method. In the…”
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FTIR, NMR and UV-Visible Spectral Investigations, Theoretical Calculations, Topological Analysis, Chemical Stablity, and Molecular Docking Study on Novel Bioactive Compound: The 5-(5-Nitro Furan-2-Ylmethylen), 3-N-(2-Methoxy Phenyl),2-N′- (2-Methoxyphenyl) Imino Thiazolidin-4-One by Rahmani, Rachida, Perveen, Fouzia, Benhalima, Nadia, Djafri, Ahmed, Khelloul, Nawel, Chouaih, Abdelkader, Djafri, Ayada, Kanoun, Mohammed Benali, Goumri-Said, Souraya

“…In this work, a thiazole derivative, 5-(5-nitro furan-2-ylmethylen), 3-N-(2-methoxy phenyl),2-N'-(2-methoxyphenyl) imino thiazolidin-4-one (abbreviated by…”
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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 by Khelloul, Nawel, Toubal, Khaled, Boukabcha, Nourdine, Dege, Necmi, Djafri, Ahmed, Belkafouf, Nour El Houda, Benhalima, Nadia, Djafri, Ayada, Chouaih, Abdelkader, Atalay, Yusuf

“…In this work, 2-thioxo -3 N-(2-ethoxyphenyl -5[4′-methyl -3′N-(2′-ethoxyphenyl) thiazol-2′(3′H)-ylidene] thiazolidin-4-one (E2Th2) was synthesized and its…”
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Electronic properties and nonlinear optical response of praziquantel hemihydrate and its derivatives: characterization via DFT, AIM, and RDG analysis by Benhalima, Nadia, Yahia Cherif, Fatima, Doumi, Bendouma, Khelloul, Nawel, Kourat, Oumria, Chouaih, Abdelkader, Sayede, Adlane

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Structural characterization, molecular docking assessment, drug-likeness study and DFT investigation of 2-(2-{1,2-dibromo-2-[3-(4-chloro-phenyl)-[1,2,4]oxadiazol-5-yl]-2-fluoro-ethyl1}-phenyl)-methyl 3-methoxy-acrylic ester by Yahiaoui, Salem, Megrouss, Youcef, Boukabcha, Nourdine, El Houda Belkafouf, Nour, Khelloul, Nawel, Rahmani, Rachida, Boubegra, Naima, Chouaih, Abdelkader

“…The structure of 2-(2-{1,2 dibromo-2-[3-(4-chloro-phenyl)- [1,2,4]oxadiazol-5-yl]-2-fluoro-ethyl1}-phenyl)-methyl 3-methoxy-acrylic ester (BCOD) was determined…”
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Molecular and crystal structure, Hirshfeld analysis and DFT investigation of 5-(furan-2-ylmethylidene)thiazolo[3,4- a ]benzimidazole-2-thione by Khaldi, Hafsa, Djafri, Ahmed, Megrouss, Youcef, Khelloul, Nawel, Chouaih, Abdelkader, Djafri, Ayada

“…The thiazolo[3,4- a ]benzimidazole fused-ring system in the title compound, C 14 H 8 N 2 OS 2 , is nearly planar, the r.m.s. deviation being 0.0073 Å. The…”
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Mol-ecular and crystal structure, Hirshfeld analysis and DFT investigation of 5-(furan-2-yl-methyl-idene)thia-zolo[3,4- a ]benzimidazole-2-thione by Khaldi, Hafsa, Djafri, Ahmed, Megrouss, Youcef, Khelloul, Nawel, Chouaih, Abdelkader, Djafri, Ayada

“…The thia-zolo[3,4- ]benzimidazole fused-ring system in the title compound, C H N OS , is nearly planar, the r.m.s. deviation being 0.0073 Å. The…”
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Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Thiazolidin-4-one derivative: (Z)-5-(4-Chlorobenzylidene)-3-(2-ethoxyphenyl)-2-thioxothiazolidin-4-one by Khelloul, Nawel, Toubal, Khaled, Benhalima, Nadia, Rahmani, Rachida, Chouaih, Abdelkader, Djafri, Ayada, Hamzaoui, Fodil

“…The title compound (Z)-5-(4-chlorobenzylidene)-3-(2-ethoxyphenyl)-2-thioxothiazolidin-4-one (CBBTZ) was characterized by X-ray single crystal diffraction, 1H…”
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