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, Ahmed, Perveen, Fouzia, Benhalima, Nadia, Khelloul, Nawel, Rahmani, Rachida, Djafri, Ayada, Chouaih, Abdelkader, Kanoun, Mohammed Benali, Goumri-Said, Souraya
Published in Heliyon (01.12.2020)
Published in Heliyon (01.12.2020)
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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
Guerroudj, Ahlam Roufieda, Boukabcha, Nourdine, Benmohammed, Abdelmadjid, Dege, Necmi, Belkafouf, Nour El Houda, Khelloul, Nawel, Djafri, Ayada, Chouaih, Abdelkader
Published in Journal of molecular structure (15.09.2021)
Published in Journal of molecular structure (15.09.2021)
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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
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
Published in Journal of molecular structure (05.08.2023)
Published in Journal of molecular structure (05.08.2023)
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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
Boukabcha, Nourdine, Direm, Amani, Drissi, Mokhtaria, Megrouss, Youcef, Khelloul, Nawel, Dege, Necmi, Tuna, Murat, Chouaih, Abdelkader
Published in Inorganic chemistry communications (01.11.2021)
Published in Inorganic chemistry communications (01.11.2021)
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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
Boudjenane, Fatima Zohra, Triki-Baara, Fayssal, Boukabcha, Nourdine, Belkafouf, Nour El Houda, Dege, Necmi, Saidj, Merzouk, Khelloul, Nawel, Djafri, Ayada, Chouaih, Abdelkader
Published in Journal of molecular structure (05.09.2023)
Published in Journal of molecular structure (05.09.2023)
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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
Nekrouf, Asma, Toubal, Khaled, Megrouss, Youcef, Belkafouf, Nour El Houda, Djafri, Ahmed, Khelloul, Nawel, Daran, Jean-Claude, Djafri, Ayada, Chouaih, Abdelkader
Published in Journal of molecular structure (15.08.2022)
Published in Journal of molecular structure (15.08.2022)
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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
Rahmani, Rachida, Perveen, Fouzia, Benhalima, Nadia, Djafri, Ahmed, Khelloul, Nawel, Chouaih, Abdelkader, Djafri, Ayada, Kanoun, Mohammed Benali, Goumri-Said, Souraya
Published in Polycyclic aromatic compounds (28.05.2023)
Published in Polycyclic aromatic compounds (28.05.2023)
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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
Khelloul, Nawel, Toubal, Khaled, Boukabcha, Nourdine, Dege, Necmi, Djafri, Ahmed, Belkafouf, Nour El Houda, Benhalima, Nadia, Djafri, Ayada, Chouaih, Abdelkader, Atalay, Yusuf
Published in Phosphorus, sulfur, and silicon and the related elements (04.03.2023)
Published in Phosphorus, sulfur, and silicon and the related elements (04.03.2023)
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Electronic properties and nonlinear optical response of praziquantel hemihydrate and its derivatives: characterization via DFT, AIM, and RDG analysis
Benhalima, Nadia, Yahia Cherif, Fatima, Doumi, Bendouma, Khelloul, Nawel, Kourat, Oumria, Chouaih, Abdelkader, Sayede, Adlane
Published in Journal of optics (New Delhi) (06.03.2024)
Published in Journal of optics (New Delhi) (06.03.2024)
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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
Yahiaoui, Salem, Megrouss, Youcef, Boukabcha, Nourdine, El Houda Belkafouf, Nour, Khelloul, Nawel, Rahmani, Rachida, Boubegra, Naima, Chouaih, Abdelkader
Published in Journal of the Indian Chemical Society (01.11.2022)
Published in Journal of the Indian Chemical Society (01.11.2022)
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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
Khaldi, Hafsa, Djafri, Ahmed, Megrouss, Youcef, Khelloul, Nawel, Chouaih, Abdelkader, Djafri, Ayada
Published in Acta crystallographica. Section E, Crystallographic communications (01.12.2020)
Published in Acta crystallographica. Section E, Crystallographic communications (01.12.2020)
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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
Khaldi, Hafsa, Djafri, Ahmed, Megrouss, Youcef, Khelloul, Nawel, Chouaih, Abdelkader, Djafri, Ayada
Published in Acta crystallographica. Section E, Crystallographic communications (01.12.2020)
Published in Acta crystallographica. Section E, Crystallographic communications (01.12.2020)
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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
Khelloul, Nawel, Toubal, Khaled, Benhalima, Nadia, Rahmani, Rachida, Chouaih, Abdelkader, Djafri, Ayada, Hamzaoui, Fodil
Published in Acta chimica Slovenica (01.01.2016)
Published in Acta chimica Slovenica (01.01.2016)
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