DFT studies of structural and nonlinear optical properties of 5-(Trifluoromethyl)pyridine-2-Thiol
Keywords:
DFT, NLO, 5-(trifluoromethyl)pyridine-2-thiol
Abstract
5-(trifluoromethyl)pyridine-2-thiol has been investigated quantum computationally by density functional theory (DFT) approach. The computational investigations were done using the B3LYP and HSEH1PBE hybrid functional combined with 6–311+G(d, p) basis set. Optimized geometry of 5-(trifluoromethyl)pyridine-2-thiol with bond angles and bond lengths has been obtained by using DFT theory. The B3LYP/6–311+G(d, p) and HSEH1PBE/6–311+G(d, p) functionals have been used to determine the molecular electronic dipole moment (μ), mean polarizability ( ) and first order hyperpolarizability (β) of 5-(trifluoromethyl)pyridine-2-thiol. The first order hyperpolarizability (β) parameters show that 5-(trifluoromethyl)pyridine-2-thiol is an excellent candidate to NLO materials.
References
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[7] Gümüş, H.P., Tamer, Ö., Avcı, D. and Atalay, Y., Effects of donor–acceptor groups on the structural and electronic properties of 4-(methoxymethyl)-6-methyl-5-nitro-2-oxo-1,2-dihydropyridine-3-carbonitrilei. Spectrochim. Acta A, 2014, 132, 183-190.
[8] Prasad P.N. and Williams, D.J., Introduction to Nonlinear Optical Effect in Molecules and Polymers, Wiley, New York, 1991.
[9] Meyers, F., Marder, S.R., Pierce, B.M. and Bredas, J.L., Electric Field Modulated Nonlinear Optical Properties of Donor-Acceptor Polyenes: Sum-Over-States Investigation of the Relationship between Molecular Polarizabilities (.alpha., .beta., and .gamma.) and Bond Length Alternation. J. Am. Ceram. Soc.,1994, 116(23), 10703-10714.
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[11] Frisch M.J. et al., 2009. Gaussian 09, Revision A.1, Gaussian, Inc., Wallingford CT.
[12] Dennington R., 2009. GaussView Version 5, Roy, Todd Keith and John Millam, Semichem Inc., Shawnee Mission KS.
[13] Lee, C., Yang, W. and Parr, R.G., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev., B37, 1988, 785-789.
[14] Heyd, J., and Scuseria, G.E., Efficient hybrid density functional calculations in solids: assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional. J. Chem. Phys., 2004, 121, 1187-1192.
[15] Krukau, A.V., Vydrov, O.A., Izmaylov, A.F. and Scuseria, G.E., Influence of the exchange screening parameter on the performance of screened hybrid functionals. J. Chem. Phys. 2006, 125, 224106.
[16] Adant, C., Dupuis, M. and Bredas, J. L., Ab initio study of the nonlinear optical properties of urea: Electron correlation and dispersion effects. Int. J. Quantum Chem., 1995, 56, 497-507.
[17] Sayin, K., Karataş, D., Karakuş, N., Sayin, T.A., Zaim, Z. and Kariper, S.E., Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach. Polyhedron, 2015, 90, 139-146.
[18] Cassidy, C., Halbout, J.M., Donaldson, W and Tang, C.L., Nonlinear optical properties of urea. Opt. Comm., 1979, 29 (2), 243–247.
Published
2021-12-31
How to Cite
Vural, H. (2021). DFT studies of structural and nonlinear optical properties of 5-(Trifluoromethyl)pyridine-2-Thiol. Journal of Engineering Research and Applied Science, 10(2), 1843-1847. Retrieved from http://www.journaleras.com/index.php/jeras/article/view/261
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Articles
