Synthesis,spectroscopic properties and DFT study of (E)-1-[(3-(trifluoromethyl)phenylimino)methyl]naphthalen-2-olate |
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Authors: | G. Alpaslan M. Macit A. Erdönmez O. Büyükgüngör |
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Affiliation: | 1. Department of Medical Services and Techniques, Vocational High School of Health Services, Giresun University, Giresun, 28200, Turkey 2. Department of Chemistry, Faculty of Arts & Science, Ondokuz Mayis University, Samsun, 55139, Turkey 3. Department of Physics, Faculty of Arts & Science, Ondokuz Mayis University, Samsun, 55139, Turkey
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Abstract: | The Schiff base (E)-1-[(3-(trifluoromethyl)phenylimino)methyl]naphthalen-2-olate was synthesized from the reaction of 2-hydroxy-1-naphthaldehyde with 3-trifluoromethylaniline. The title compound has been characterized by FT-IR, UV-vis and X-ray single-crystal techniques. The present X-ray investigation shows that the compound exists in the zwitterionic form. Molecular geometry of the compound in the ground state have been calculated using the density functional method (DFT) with 6-31G(d,p) basis set and compared with the experimental data. The calculated results show that the optimized geometry can well reproduce the crystal structural parameters. By using TD-DFT method electronic absorption spectra of the compound have been predicted and a good agreement with the TD-DFT method and experimental one is determined. In addition DFT calculations of the compound, molecular electrostatic potential (MEP), frontier molecular orbital analysis (HOMO-LUMO) and non-linear optical (NLO) properties were performed at B3LYP/6-31G(d,p). |
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