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SETSCI - Volume 4 (6) (2019)
ISAS WINTER-2019 (ENS) - 4th International Symposium on Innovative Approaches in Engineering and Natural Sciences, Samsun, Turkey, Nov 22, 2019

DFT Computational Studies on (E)-4-bromo-5-fluoro-2-((4-methoxyphenylimino)methyl)phenol
Hasan Tanak1*
1Amasya University, Amasya, Turkey
* Corresponding author: hasantanak@gmail.com
Published Date: 2019-12-22   |   Page (s): 112-114   |    196     5
https://doi.org/10.36287/setsci.4.6.033

ABSTRACT Schiff bases (known as imine or azomethine) exhibit interest as materials for wide spectrum applications, particularly as corrosion inhibitors, a metal ion complexing agents, in biological systems and  thermo-stable materials. Schiff bases are an important class of compounds in the medicinal and pharmaceutical fields and have been found to play an important role in development of coordination chemistry. These compounds show biological activities including antifungal, antibacterial, anticancer and herbicidal activities. They are also becoming increasingly important in the dye and plastic industries as well as for liquid-crystal technology. The Schiff bases have been also under investigation during last years because of their potential applicability in optical communications and many of them have NLO behavior. In this study, the molecular structure, molecular electrostatic potential, atomic charges, and molecular orbital energies have been investigated of (E)-4-bromo-5-fluoro-2-((4-methoxyphenylimino)methyl)phenol using the densitiy functional theory calculations. The Becke's three parameter hybrid functional and Lee-Yang-Parr correlation functionals (B3LYP) were utilized in the calculations with the 6-31G(d) basis set. Acknowledgement This study was supported financially by the Research Centre of Amasya University (Project No: FMB-BAP 18-0343).
KEYWORDS Atomic charges, DFT, MEP, Schiff Base,HOMO-LUMO
REFERENCES H. Tanak, Molecular Physics, 112 (2014) 1553-1565.
[2] H. Tanak, A.A. Agar, O. Buyukgungor, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 118 (2014) 672–682
[3] H. Tanak, A.A. Agar, O. Buyukgungor, Journal of Molecular Structure 1048 (2013) 41–50
[4] H. Tanak, Molecular Physics, 112 (2014) 1553-1565
[5] N. Okulik and A.H. Jubert, J. Mol. Des. 4 (2005) 17
[6] I. Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, London, 1976.


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