Slassi, S. and Aarjane, M. and Yamni, K. and Amine, A. (2019) Synthesis, crystal structure, DFT calculations, Hirshfeld surfaces, and antibacterial activities of schiff base based on imidazole. Journal of Molecular Structure, 1197. pp. 547-554.

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A new Schiff base 2 was synthesized by condensation of 2-Hydroxy-5-(p-tolyldiazenyl)benzaldehyde and N(-3-aminopropyl)imidazole, and characterized by IR, 1H NMR, 13C NMR, mass spectroscopy and elemental analysis. Crystal structure of 2 has been determined by X-ray diffraction analysis. The structural parameters and electronic absorption properties of 2 were also studied using Density Functional Theory (DFT), and Time Dependant Density Functional Theory (TD-DFT). Computations were performed at DFT/B3LYP/6-31G(d), DFT/CAMB3LYP/6-31G(d) and DFT/MPW1PW91/6-31G(d) levels of theory. The calculation results of the structural parameters and electronic absorption properties for compound 2 are presented and compared with the X-ray analysis result and UV–visible spectrum. Hirshfeld surface analysis was used to show surface contours and two-dimensional fingerprint plots have been used to analyse intermolecular interactions. The schiff base 2 was assessed for its in vitro antibacterial activities against four pathogenic strains: Staphylococcus aureus, Pseudomonas putida, Klebsiella pneumoniae and Escherichia coli. © 2019 Elsevier B.V.

Item Type: Article
Uncontrolled Keywords: Absorption spectroscopy; Crystal structure; Energy dispersive X ray analysis; Escherichia coli; Mass spectrometry; Surface analysis; X ray diffraction; X ray powder diffraction, Anti-bacterial activity; Electronic absorption; Electronic absorption properties; Hirshfeld surfaces; Intermolecular interactions; Schiff-base; Staphylococcus aureus; Two-dimensional fingerprint, Density functional theory
Subjects: Chemistry
Divisions: SCIENTIFIC PRODUCTION > Chemistry
Depositing User: Administrateur Eprints Administrateur Eprints
Last Modified: 31 Jan 2020 15:45

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