Parcourir Publications scientifiques par auteur "Benhalima, Nadia"

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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

Chouaih, Abdelkader; Khelloul, Nawel; Toubal, Khaled; Benhalima, Nadia; Rahmani, Rachida; Djafri, Ayada; Hamzaoui, Fodil (Acta Chimica Slovenica, 2016-07-20)

The title compound (Z)-5-(4-chlorobenzylidene)-3-(2-ethoxyphenyl)-2-thioxothiazolidin-4-one (CBBTZ) was characterized by X-ray single crystal diffraction, 1H NMR and 13C NMR spectra. Theoretical investigations were carried ...
Determination of electrostatic parameters of a coumarin derivative compound C17H13NO3 by x-ray and density functional theory

Chouaih, Abdelkader; Megrouss, Youcef; Benhalima, Nadia; Bahoussi, Rawia; Boukabcha, Nouredine; Hamzaoui, Fodil (Chinese Physics B, 2015-08-20)

This work is devoted to the experimental determination of the electrostatic properties of the molecular 4-Methyl-7- (salicylidene amino) coumarin (C17H13NC3) using high resolution x-ray diffraction data. The experimental ...
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 …

Chouaih, Abdelkader; Benhalima, Nadia; Djedouani, Amel; Rahmani, Rachida; 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 ...
Quantum chemical investigation of spectroscopic, electronicand NLO properties of (1E, 4E)-1-(3-nitrophenyl)-5-phenylpenta-1, 4-dien-3-one

Chouaih, Abdelkader; Benhalima, Nadia; Yahiaoui, Salem; Boubegra, Naima; Boulakoud, Manel; Megrouss, Youcef; 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 ...
Solvent effects on molecular structure, vibrational frequencies, and NLO properties of N-(2, 3-dichlorophenyl)-2-nitrobenzene–sulfonamide: a density functional theory study

Chouaih, Abdelkader; Benhalima, Nadia; Boukabcha, Nourdine; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf; Hamzaoui, Fodil (Brazilian Journal of Physics, 2016-08-01)

Density functional theory (DFT) calculations have been performed to obtain optimized geometries, vibrational wavenumbers, highest occupied molecular orbital (HOMO)– lowest unoccupied molecular orbital (LUMO) energies, ...
Synthesis and molecular structure investigation by DFT and X-Ray diffraction of ARNO

Chouaih, Abdelkader; Benhalima, Nadia; Toubal, Khaled; Chita, Giuseppe; Maggi, Sabino; Djafri, Ayada; Hamzaoui, Fodil (Journal of Chemical Crystallography, 2011-11-01)

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 determined by X-ray diffraction. The compound crystallizes in the ...

Parcourir Publications scientifiques par auteur "Benhalima, Nadia"

Parcourir Publications scientifiques par auteur "Benhalima, Nadia"

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