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Parcourir Sciences et Technologies - العلوم و التكنولوجيا par auteur

Parcourir Sciences et Technologies - العلوم و التكنولوجيا par auteur "Hamzaoui, Fodil"

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2-thioxo- 3N-(2-methoxyphenyl) −5 [4′-methyl -3′N -(2′-methoxyphenyl) thiazol-2′(3′H)-ylidene] thiazolidin-4-one: Synthesis, characterization, X-ray single crystal structure investigation and quantum chemical calculations

Yahiaoui, Salem; Moliterni, Anna; Corriero, Nicola; Cuocci, Corrado; Toubal, Khaled; Chouaih, Abdelkader; Djafri, Ayada; Hamzaoui, Fodil (Journal of Molecular Structure, 2019-02-05)

We report here the synthesis and a combined experimental and theoretical study on molecular structure of 2-thioxo- 3N-(2-methoxyphenyl) −5 [4′-methyl -3′N -(2′-methoxyphenyl) thiazol-2′(3′H)-ylidene] thiazolidin-4-one. The ...
Hirshfeld surface analysis, topological features and nonlinear optical properties of phthalonitrile derivative: low temperature experimental charge density and quantum chemistry studies

Benaissi, Hafida; Drissi, Mokhtaria; Yahiaoui, Salem; Megrouss, Youcef; Chouaih, Abdelkader; Hamzaoui, Fodil (Journal of Optoelectronics and Biomedical Materials, 10(3), 73 – 82, 2018-08-25)

The Hansen-Coppens multipolar formalism was used to investigate the experimental electron density (ED) distribution of phthalonitrile derivative from single crystal X-ray data. The crystal displays C–H⋅⋅⋅O and O–H⋅⋅⋅N ...
Molecular Structure, Mulliken charges, HOMO-LUMO, Electrostatic Potential and Nonlinear Optical Properties of Zwitterionic 6-methyl-2-oxo-3-[1-(ureidoiminio)ethyl]-2H-pyran-4-olate monohydrate molecule by HF and DFT methods

Benhalima, Nadia; Djedouani, Amel; Rahmani, Rachida; Chouaih, Abdelkader; Hamzaoui, Fodil; Elandaloussi, El Hadj (World Journal of Modelling and Simulation, 2018-02-05)

In this work, we report a theoretical study on molecular structure, electrostatic potential and nonlinear optical properties of Zwitterionic 6-methyl-2-oxo-3-[1-(ureidoiminio)ethyl]-2H-pyran-4-olate monohydrate molecule ...
Molecular structure, multipolar charge density study and nonlinear optical properties of 4-methyl-N-[(5-nitrothiophen-2-ylmethylidene)] aniline

Boukabcha, Nourdine; Feddag, Ahmed; Rahmani, Rachida; Chouaih, Abdelkader; Hamzaoui, Fodil (JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS, 2018-04-18)

In this work we present a comparative structural study of the 4-methyl-N-[(5-nitrothiophen-2-ylmethylidene)] aniline molecule using X-ray diffraction and theoretical ab initio methods. The title compound is considered as ...
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

Rahmani, Rachida; Boukabcha, Nourdine; Chouaih, Abdelkader; Hamzaoui, Fodil; Goumri-Said, Souraya (Elsevier, 2018-02)

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 high second harmonic generation efficiency. We apply density ...
Quantum chemical investigation of spectroscopic, electronicand NLO properties of (1E, 4E)-1-(3-nitrophenyl)-5-phenylpenta-1,4-dien-3-one

Benhalima, Nadia; Yahiaoui, Salem; Boubegra, Naima; Boulakoud, Manel; Megrouss, Youcef; Chouaih, Abdelkader; Hamzaoui, Fodil (International Journal of Advanced Chemistry, 2018-06-06)

In the present work the optimized molecular geometry and harmonic vibrational frequencies of chalcone derivative were calculated by DFT/B3LYP method with 6–31G (d,p) basis set. The vibrational assignments were performed ...

Parcourir Sciences et Technologies - العلوم و التكنولوجيا par auteur "Hamzaoui, Fodil"

Parcourir Sciences et Technologies - العلوم و التكنولوجيا par auteur "Hamzaoui, Fodil"

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