Search Results - "Benhalima, Nadia"

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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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, 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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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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Solvent Effects on Molecular Structure, Vibrational Frequencies, and NLO Properties of N-(2,3-Dichlorophenyl)-2-Nitrobenzene–Sulfonamide: a Density Functional Theory Study by Benhalima, Nadia, Boukabcha, Nourdine, Tamer, Ömer, Chouaih, Abdelkader, Avcı, Davut, Atalay, Yusuf, Hamzaoui, Fodil

“…Density functional theory (DFT) calculations have been performed to obtain optimized geometries, vibrational wavenumbers, highest occupied molecular orbital…”
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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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Conformational, spectroscopic and nonlinear optical investigations on 1-(4-chlorophenyl)-3-(4-chlorophenyl)-2-propen-1-one: a DFT study by Altürk, Sümeyye, Boukabcha, Nourdine, Benhalima, Nadia, Tamer, Ömer, Chouaih, Abdelkader, Avcı, Davut, Atalay, Yusuf, Hamzaoui, Fodil

“…The density functional theory calculations on 1-(4-chlorophenyl)-3-(4-chlorophenyl)-2-propen-1-one (CPCPP) are performed by using B3LYP and HSEh1PBE levels…”
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Synthesis and Molecular Structure Investigation by DFT and X-Ray Diffraction of ARNO by Benhalima, Nadia, Toubal, Khaled, Chouaih, Abdelkader, Chita, Giuseppe, Maggi, Sabino, Djafri, Ayada, Hamzaoui, Fodil

“…We report here the synthesis of ( Z )-5-(4-nitrobenzyliden)-3- N (2-ethoxyphenyl)-2-thioxo-thiazolidin-4-one (ARNO) compound. The crystal structure has been…”
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