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.
Spectrochim Acta A Mol Biomol Spectrosc
; 124: 548-55, 2014 Apr 24.
Article
em En
| MEDLINE
| ID: mdl-24508893
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 (ß) 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.
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MEDLINE
Assunto principal:
Modelos Moleculares
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Espectroscopia de Ressonância Magnética Nuclear de Carbono-13
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Espectroscopia de Prótons por Ressonância Magnética
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Hidrazonas
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Anti-Infecciosos
Idioma:
En
Ano de publicação:
2014
Tipo de documento:
Article