Browsing Fen-Edebiyat Fakültesi by Author "Nourdine Boukabcha"

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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

Nadia Benhalima; Nourdine Boukabcha; Tamer, Ömer; Abdelkader Chouaih; Avcı, Davut; Atalay, Yusuf; Fodil Hamzaoui (SPRINGER, 2016)

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, ...