Combined experimental and theoretical studies on the X-ray crystal structure, FT-IR, 1 H NMR, 13 C NMR, UV–Vis spectra, NLO behavior and antimicrobial activity of …

…, SY Ebrahimipour, M Sheikhshoaie, HA Rudbari…

Index: Sheikhshoaie, Iran; Ebrahimipour, S. Yousef; Sheikhshoaie, Mahdeyeh; Rudbari, Hadi Amiri; Khaleghi, Moj; Bruno, Giuseppe Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2014 , vol. 124, p. 548 - 555

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Citation Number: 20

Abstract

Abstract A Schiff base ligand, 2-hydroxyacetophenone benzoylhydrazone (HL) was synthesized and fully characterized with FT-IR, elemental analyses, UV–Vis, 1 H NMR and 13 C NMR spectra. DFT calculations using B3LYP/6-31+ G (d, p) and PW91/DZP are performed to optimize the molecular geometry. Optimized structures are used to calculate FT- IR, UV–Vis, 1 H NMR and 13 C NMR spectra of the compound. Also the energies of the ...