title: Combined experimental and theoretical studies on the X-ray crystal structure, FT-IR, 1H NMR, 13C NMR, UV-Vis spectra, NLO behavior and antimicrobial activity of 2-hydroxyacetophenone benzoylhydrazone.
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 frontier molecular orbitals (FMOs) have been determined. The results obtained from the optimization and spectral analyses are in good agreement with the experimental data. To investigate non-linear optical properties, the electric dipole moment (μ), polarizability (α) and molecular first hyperpolarizability (β) were computed. The linear polarizabilities and first hyperpolarizabilities of the studied molecule indicate that the compound can be a good candidate of nonlinear optical materials. In addition, the minimal inhibitory concentration (MIC) of this compound against Staphylococcus aureus, and Candida albicans was determined.
authors: Department of Chemistry, Shahid Bahonar University of Kerman, Kerman 76169-14111, Iran. Electronic address: i_shoaie@yahoo.com.
authors: Iran
authors: I
authors: Sheikhshoaie
authors: Department of Chemistry, Shahid Bahonar University of Kerman, Kerman 76169-14111, Iran. Electronic address: Ebrahimipour@ymail.com.
authors: S Yousef
authors: SY
authors: Ebrahimipour
authors: Department of Mining Engineering, Shahid Bahonar University of Kerman, Kerman 76169-14111, Iran.
authors: Mahdeyeh
authors: M
authors: Sheikhshoaie
authors: Faculty of Chemistry, University of Isfahan, Isfahan 81746-73441, Iran; Dipartimento di Scienze Chimiche, Università di Messina, Viale F. Stagno d'Alcontres 31, 98166 Messina, Italy.
authors: Hadi Amiri
authors: HA
authors: Rudbari
authors: Department of Biology, Shahid Bahonar University of Kerman, Kerman 76169-14111, Iran.
authors: Moj
authors: M
authors: Khaleghi
authors: Dipartimento di Scienze Chimiche, Università di Messina, Viale F. Stagno d'Alcontres 31, 98166 Messina, Italy.
authors: Giuseppe
authors: G
authors: Bruno
mesh_terms: D000890:Anti-Infective Agents / Q000737:chemistry / Q000494:pharmacology*; D001419:Bacteria / Q000187:drug effects; D066241:Carbon-13 Magnetic Resonance Spectroscopy; D018360:Crystallography, X-Ray; D004583:Electrons; D005658:Fungi / Q000187:drug effects; D006835:Hydrazones / Q000737:chemistry / Q000494:pharmacology*; D008826:Microbial Sensitivity Tests; D008958:Models, Molecular; D008968:Molecular Conformation; D066244:Proton Magnetic Resonance Spectroscopy; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D014732:Vibration
chemical_list: C000594896:2-hydroxyacetophenone benzoylhydrazone; D000890:Anti-Infective Agents; D006835:Hydrazones
keywords: Anti-microbial; Aroylhydrazone; DFT; NMR; UV–Vis; Vibrational spectra