Search Results - "Chouaih, Abdelkader"

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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Conformation and vibrational spectroscopic analysis of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) by DFT method: A potent anti-Parkinson’s, anti-lung cancer, and anti-human infectious agent by Arumugam, Thangamani, Ramalingam, Arulraj, Guerroudj, Ahlam Roufieda, Sambandam, Sivakumar, Boukabcha, Nourdine, Chouaih, Abdelkader

“…The potential of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) as an anti-Parkinson's, anti-lung cancer, and anti-human infectious agent was…”
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Quantum Chemical Study, In Silico ADMET Profile Analysis, Molecular Docking, and MD Simulation of 5-(Furan-2-ylmethylidene) thiazolo[3,4-a] benzimidazole-2-thione by Youcef Megrouss, Yahiaoui, Salem, Azayez, Mansour, Kaouche, Chafika Farah, Benyahlou, Zohra Douaa, Kaas, Sid Ahmed, Drissi, Mokhtaria, Chouaih, Abdelkader

“…In the current study, the most stable optimized structure of the named compound 5-(furan-2-ylmethylidene) thiazolo[3,4-a] benzimidazole-2-thione (FThBZ) was…”
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Charge Density Study, DFT Calculations, Hirshfield Surface Analysis and Molecular Docking of (Z)-3-N-(Ethyl)-2-N '-(3-methoxyphenyl imino) thiazolidine-4-one by Megrouss, Youcef, Yahiaoui, Salem, Boukabcha, Nourdine, Azayez, Mansour, Nekrouf, Asma, Kaas, Sid Ahmed, Bennabi, Souad, Saidj, Merzouk, Chouaih, Abdelkader, Drissi, Mokhtaria

“…In this work, the electron density distribution of (Z)-3- N -(ethyl)-2- N  '-(3-methoxyphenyl imino) thiazolidine-4-one is determined by single-crystal X-ray…”
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Synthesis, X-Ray Structure Determination and Related Physical Properties of Thiazolidinone Derivative by DFT Quantum Chemical Method by Megrouss, Youcef, Baara, Fayssal Triki, Boukabcha, Nourdine, Chouaih, Abdelkader, Hatzidimitriou, Antonis, Djafri, Ayada, Hamzaoui, Fodil

“…In this paper we report the synthesis and characterization of the (Z)-3-N-(ethyl)-2-N'-((3-methoxyphenyl)imino)thiazolidine- 4-one by means of FT-IR, 1H and…”
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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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DFT-Computational Modeling and TiberCAD Frameworks for Photovoltaic Performance Investigation of Copper-Based 2D Hybrid Perovskite Solar Absorbers by Chouchen, Bilel, Mhadhbi, Noureddine, Gassoumi, Bouzid, Hamdi, Intissar, Hadi, Hamid, der Maur, Matthias Auf, Chouaih, Abdelkader, Ladhari, Taoufik, Magazù, Salvatore, Naïli, Houcine, Ayachi, Sahbi

“…In this work, we use a combination of dispersion-corrected density functional theory (DFT-D3) and the TiberCAD framework for the first time to investigate a…”
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Synthesis and structural determination of novel 5-arylidene-3-N(2-alkyloxyaryl)-2-thioxothiazolidin-4-ones by Toubal, Khaled, Djafri, Ayada, Chouaih, Abdelkader, Talbi, Abdou

“…As part of our project devoted to the synthesis of heterocycles including thiazole rings, some new 5-arylidene-2-thioxo-3-N-arylthiazolidin-4-ones were…”
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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 and molecular structure of (2 Z ,5 Z )-3-(2-methoxyphenyl)-2-[(2-methoxyphenyl)imino]-5-(4-nitrobenzylidene)thiazolidin-4-one by Djafri, Ahmed, Chouaih, Abdelkader, Daran, Jean-Claude, Djafri, Ayada, Hamzaoui, Fodil

“…In the title compound, C 24 H 19 N 3 O 5 S, the thiazole ring (r.m.s. deviation = 0.012 Å) displays a planar geometry and is surrounded by three fragments, two…”
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Crystal structure and Hirshfeld surface analysis of ethyl 2-{[4-ethyl-5-(quinolin-8-yloxymeth-yl)-4 H -1,2,4-triazol-3-yl]sulfan-yl}acetate by Bahoussi, Rawia Imane, Djafri, Ahmed, Chouaih, Abdelkader, Djafri, Ayada, Hamzaoui, Fodil

“…In the title compound, C H N O S, the 1,2,4-triazole ring is twisted with respect to the mean plane of quinoline moiety at 65.24 (4)°. In the crystal,…”
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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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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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Electron Charge Density Distribution from X-ray Diffraction Study of the M-Nitrophenol Compound in the Monoclinic Form by Hamzaoui, Fodil, Drissi, Mokhtaria, Chouaih, Abdelkader, Lagant, Philippe, Vergoten, Gérard

“…At room temperature, the m-Nitrophenol (m-NPH) appears in two polymorphicstructures: orthorhombic and monoclinic forms. In the present work, we shall focus on…”
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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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Microwave assisted synthesis, vibrational spectra, Hirshfeld surface and interaction energy, DFT, topology, in silico ADMET and molecular docking studies of 1,2-bis(4-methoxybenzylidene)hydrazine by Subramaniyan, Ramkumar, Ramarajan, Rajalakshmi, Ramalingam, Arulraj, Sambandam, Sivakumar, Petersamy, Amalraj, Guerroudj, Ahlam Roufieda, Boukabcha, Nourdine, Chouaih, Abdelkader

“…•Microwave irradiation was used to synthesize 1,2-bis(4-methoxybenzylidene)hydrazine.•The B4MbH molecule was characterized by FT-IR, 1H NMR, and 13C NMR…”
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A Comparative X-ray Diffraction Study and Ab Initio Calculation on RU60358, a New Pyrethroid by Hamzaoui, Fodil, Chouaih, Abdelkader, Lagant, Philippe, Belarbi, Ouassila, Vergoten, Gérard

“…The crystal structure of RU60358, C20H21NO3, has been determined using X-raydiffraction to establish the configuration and stereochemistry of the molecule…”
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Synthesis, vibrational spectra, Hirshfeld surface analysis, DFT calculations, and in silico ADMET study of 3-(2-chloroethyl)-2,6-bis(4-fluorophenyl)piperidin-4-one: A potent anti-Alzheimer agent by Ramalingam, Arulraj, Guerroudj, Ahlam Roufieda, Sambandam, Sivakumar, Kumar, Anitha, Krishnamoorthy, Rajkumar, Boukabcha, Nourdine, Chouaih, Abdelkader, Elayaperumal, Manikandan

“…•The title compound (CEFP) was characterized by FT-IR, FT-Raman, NMR, and UV-Visible spectroscopy.•The detailed vibrational spectra were analyzed and…”
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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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Experimental and theoretical spectroscopic characterization, Hirshfield surface analysis, TD-DFT calculation, and nonlinear optical properties of (E)-1-[(2,4,6tribromophenyl)diazenyl]-naphthalen-2-ol azo dye by Mansour, Azayez, Souheyla, Chetioui, Youcef, Megrouss, Nourdine, Boukabcha, Amel, Djedouani, Roufieda, Guerroudj Ahlam, Noureddine, Meddah Araibi, Abdelkader, Chouaih

“…•The optimized geometry is computed and spectroscopic properties of E-TPDN were examined.•The experimental structure was characterized by FT-IR, UV-Vis and…”
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