Search Results - "Rahmani, Rachida"

Theoretical and experimental electrostatic potential around the m-nitrophenol molecule by Drissi, Mokhtaria, Benhalima, Nadia, Megrouss, Youcef, Rachida, Rahmani, Chouaih, Abdelkader, Hamzaoui, Fodil

“…This work concerns a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the…”
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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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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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Crystal structure of (2 Z ,5 Z )-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)imino]-5-[( E )-3-(2-nitrophenyl)allylidene]-1,3-thiazolidin-4-one by Rahmani, Rachida, Djafri, Ahmed, Daran, Jean-Claude, Djafri, Ayada, Chouaih, Abdelkader, Hamzaoui, Fodil

“…In the title compound, C 26 H 21 N 3 O 5 S, the thiazole ring is nearly planar with a maximum deviation of 0.017 (2) Å, and is twisted with respect to the…”
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On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV–Vis, first order hyperpolarizability, and thermodynamic investigations of 3-(4-chlorophenyl)-1-(1yridine-3-yl) prop-2-en-1-one by quantum chemistry calculations by Rahmani, Rachida, Boukabcha, Nourdine, Chouaih, Abdelkader, Hamzaoui, Fodil, Goumri-Said, Souraya

“…A recent experimental study has allowed synthesis of a new organic nonlinear optical material 3-(4-chlorophenyl)-1-(pyridin-3-yl)prop-2-en-1-one(CPP) with a…”
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Synthesis, structure, spectra, NLO behavior, and in-silico study on anti-tumor and anti-tuberculosis efficacy of (Z)-3-((Z)-3-phenylallylidene)benzo[4,5]imidazo[1,2-c]thiazole-1(3H)-thione by Rahmani, Rachida, Djafri, Ahmed, Khaldi, Hafsa, Megrouss, Youcef, Guerroudj, Ahlam Roufieda, Dege, Necmi, Djafri, Ayada, Chouaih, Abdelkader

“…•New benzimidazole derivative was synthesized and characterized by IR and (1H, 13C) NMR.•Its 3D structure has been obtained by SC-XRD, B3LYP and…”
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Synthesis, structural analysis, and molecular docking of a novel 1,3,4-thiadiazole derivative: An experimental and molecular modeling studies by Mostefai, Mohammed, Benmohammed, Abdelmadjid, Benhalima, Nadia, Dege, Necmi, Rahmani, Rachida, Kourat, Oumria, Guerroudj, Ahlam Roufieda, Chouaih, Abdelkader, Djafri, Ayada

“…•A thiadiazole derivative was synthesized and fully characterized.•IR, 1H and 13C NMR spectra are described and fully assigned.•Molecular geometry optimization…”
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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 by Kheddam, Narimane, Djafri, Ahmed, Megrouss, Youcef, Rahmani, Rachida, Guerroudj, Ahlam Roufieda, Belhachemi, Soumia, Djafri, Ayada, Chouaih, Abdelkader

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Molecular Structure, Experimental and Theoretical Vibrational Spectroscopy, (HOMO-LUMO, NBO) Investigation, (RDG, AIM) Analysis, (MEP, NLO) Study and Molecular Docking of Ethyl-2-{[4-Ethyl-5-(Quinolin-8-yloxyMethyl)-4H-1,2,4-Triazol-3-yl] Sulfanyl} Acetate by Saidj, Merzouk, Djafri, Ahmed, Rahmani, Rachida, Belkafouf, Nour El Houda, Boukabcha, Nourdine, Djafri, Ayada, Chouaih, Abdelkader

“…The spectroscopic characterization of the new synthesized heterocyclic aromatic organic compound ethyl −2-{[4-ethyl −5-(quinolin- 8-yloxymethyl) -4H-…”
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Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterization, reduced density gradient and nonlinear optical investigation on (E)-N'-(4-nitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide monohydrate: A combined experimental and DFT approach by Kourat, Oumeria, Djafri, Ahmed, Benhalima, Nadia, Megrouss, Youcef, Belkafouf, Nour El Houda, Rahmani, Rachida, Daran, Jean-Claude, Djafri, Ayada, Chouaih, Abdelkader

“…•A novel quinoline derivative was synthesized and characterized.•FT-IR, NMR, UV–Vis techniques and DFT method were used for spectroscopic…”
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Synthesis, molecular structure, Hirshfeld surface analysis, NCI-RDG, spectral characterization analysis, nonlinear optical properties, and in silico molecular docking of (E)-3-(3-(2-methoxyphenyl)-4-methylthiazol-2(3H)-ylidene) benzo[4,5] imidazo [1,2-c] thiazole-1(3H)-thione by Smati, Sabrina, Djafri, Ahmed, Menad, Karima, Boukabcha, Nourdine, Rahmani, Rachida, Goudjil, Meriem, Megrouss, Youcef, Khaldi, Hafsa, Dege, Necmi, Chouaih, Abdelkader, Djafri, Ayada

“…•The structural characterization of EMBIT was performed combining experimental and theoretical methods.•The molecular electrostatic potential and the energy…”
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Divalent cations@carboxyl Groups Binding in the Alginate Complex: Density Functional Theory Approach by Abdelkrim, Soumia, Mokhtar, Adel, Hachemaoui, Mohammed, Boukoussa, Bouhadjar, Sardi, Amina, Asli, Boubekeur, Rahmani, Rachida, Djelad, Amal, Sassi, Mohammed, Abboud, Mohamed

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Synthesis, Crystal Structure, Intermolecular Interactions, HOMO-LUMO, MEP, NLO Properties, and DFT/TD-DFT Investigation of (Z)-5-(4-Nitrobenzylidene)-3-N(3-Chlorophenyl)-2-Thioxothiazolidin-4-One by Belhachemi, Soumia, Argoub, Kadda, Rahmani, Rachida, Boulakoud, Manel, Djafri, Ahmed, Kheddam, Narimane, Tabti, Charef, Toubal, Khaled, Chouaih, Abdelkader

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Slow evaporation synthesis, crystal structure, DFT calculations, molecular docking, and pharmacokinetic studies of hexaaquazinc(II) dihydrogen benzene-1,2,4,5-tetracarboxylate by Smail, Bentaiba, Bouchama, Abdelghani, Rahmani, Rachida, Djafri, Ahmed, Benyahlou, Zohra Douaa, Taibi, Nadia, Dege, Necmi, Belhachemi, Mohammed Hadj Mortada, Bachari, Khaldoun, Chouaih, Abdelkader

“…A new complex formed from the reaction of benzene-1,2,4,5-tetracarboxylic dianhydride with zinc(II) acetate dihydrate was synthesized and characterized by…”
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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 by Rahmani, Rachida, Djafri, Ahmed, Chouaih, Abdelkader, Djafri, Ayada, Hamzaoui, Fodil, Rizzi, Rosanna, Altomare, Angela

“…The 5-(5-nitro furan-2-ylmethylen), 3-N-(2-methoxy phenyl), 2-N′-(2-methoxyphenyl) imino thiazolidin-4-one compound has been synthesized and fully…”
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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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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 structure, FT-IR, NMR (13C/1H), UV–Vis spectroscopy and DFT calculations on (2Z, 5Z)-3-N(4-methoxy phenyl)-2-N’(4-methoxy phenyl imino)-5-((E)-3-(2-nitrophenyl)allylidene) thiazolidin-4-one by Chouaih, Abdelkader, Krallafa, Abdelghani M., Djafri, Ayada, Rahmani, Rachida, Hamzaoui, Fodil, Djafri, Ahmed

“…In this study, some molecular properties of (2Z, 5Z)-3-N(4-methoxy phenyl)-2-N’(4-methoxy phenyl imino)-5-((E)-3-(2-nitrophenyl) allylidene) thiazolidin-4-one…”
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Theoretical and X-ray diffraction studies of organic photovoltaic compounds by Chouaih, Abdelkader, Yahiaoui, Salem, Benhalima, Nadia, Boulakoud, Manel, Rahmani, Rachida, Hamzaoui, Fodil

“…Abstract only The electronic and structural properties of thiazolic ring derivatives were studied using density functional theory (DFT) and X-ray diffraction…”
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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 by Rahmani, Rachida, Djafri, Ahmed, Daran, Jean-Claude, Djafri, Ayada, Chouaih, Abdelkader, Hamzaoui, Fodil

“…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…”
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