Quantum chemical computational studies on 4-Fluoro-N-(4-hydroxybenzylidene)-aniline
Hasan Tanak1*
1Amasya University, Amasya, Turkey
* Corresponding author: hasantanak@gmail.com
Presented at the 4th International Symposium on Innovative Approaches in Engineering and Natural Sciences (ISAS WINTER-2019 (ENS)), Samsun, Turkey, Nov 22, 2019
SETSCI Conference Proceedings, 2019, 9, Page (s): 126-128 , https://doi.org/10.36287/setsci.4.6.036
Published Date: 22 December 2019 |
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Abstract
Schiff bases are used as starting materials in the synthesis of important drugs, such as antibiotics, antiphlogistic, antiallergic and antitumor substances. On the industrial scale, Schiff bases have a wide range of applications, such as dyes and pigments. They are also employed as ligands for the complexation of metal ions. The Schiff bases have been also under investigation during last years because of their potential applicability in optical communications and many of them have nonlinear optical behavior. Density functional theory calculations of the molecular structure have been performed at B3LYP/6-31G(d) level of theory for the title compound. To investigate the nonlinear optical properties of the title compound, the electric dipole moment, the polarizability and the first hyperpolarizability were calculated using the DFT/B3LYP method with the 6‐31G(d) basis set. According to results, the title compound exhibits nonzero hyperpolarizability value revealing second order nonlinear optical behavior. In order to investigate reactive sites for electrophilic or nucleophilic sites for the investigated molecule, the molecular electrostatic potential at the B3LYP/6‐31G(d) basis optimized geometry was also calculated.
Keywords - DFT, MEP, NLO, Schiff Base
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