Structure Simulation and Study of Electronic and Dielectric Properties of Unfluorinated and Fluorinated 3,4-Dihydroxy-5-(Hydroxymethyl)Proline

Authors

  • H. R. Sreepad Research Centre, P.G. Department of Physics, Government College (Autonomous), Affiliated to University of Mysore, Mandya, Karnataka, India

DOI:

https://doi.org/10.51983/ajsat-2017.6.2.987

Keywords:

Proline derivative, First-principles calculation, Electron density of states (EDOS), Band gap, Dielectric constant, Phonon modes

Abstract

First-principles calculations based on Density Functional Theory have been done on the technologically important Proline derivative (3,4-Dihydroxy-5-(hydroxymethyl)(proline) [????6????11????????5]. The triclinic structure of the material has been simulated and the structural parameters are found to be a=4.309Å, b=6.004Å, c=6.967Å, ????=103.47????, ????=103.17????, ????=99.80????. After fluorination the structural parameters are found to be a=4.301Å, b=6.214Å, c=7.113Å, ????=105.10????, ????=104????, ????=97.68????. Electron Density of States (EDOS) has been computed in the material using the Electronic structure calculation code of Quantum-Espresso which gives a Band gap of 4.47 eV. After fluorination the Band gap is found to be 3.34 eV. The value of dielectric constant in the material comes out to be 2.32, 2.70 and 2.61 along x, y and z axes respectively and the average value comes out to be 2.54. After fluorination the dielectric constant of the compound comes out to be be 2.38, 2.56 and 2.56 along x,y and z axes respectively the average value comes to be 2.50. The computed phonon modes range from 101????????−1 to 3157????????−1. After fluorination the phonon modes range from 306????????−1 to 3563????????−1.

References

A.Pazuki, J. Asghari, M. Sohani, M. Pessarakli, F. Aflaki, (2015). Journal of Plant Nutrition. Vol.38, No.8, pp. 1231–1240.

Edward C Conley and Willium G Brammer (Ed) (1995) Ion Channel Factsbook: Extracellular Ligand-Gated Channels. Academic Press. p. 126. ISBN 978-0-08-053519-7.

V. Henzi , DB., Reichling ,SW. Helm , AB MacDermott (1992). Mol. Pharmacol. Vol. 41, No.4, pp. 793–801.

Orhan E. Arslan (2014). Neuroanatomical Basis of Clinical Neurology, Second Edition. CRC Press. p. 309. ISBN 978-1-4398-4833-3.

Jianxin Gu., Mark E. Ruppen, (2007) EP 1751168 A1, WO2005100366A1.

Stephane Sabelle, Eric Terranova (2004),US 20040083559 A1.

Laurent Vidal, Aziz Fadli, L’oreal, S.A (2007) US7285137 B2.

Gianni Chessari, Miles Stuart Congreve, Astex Therapeutics Ltd (2006) WO2006109075 A2.

Michael J. Betts, Gloria A. Breault, Zeneca Limited, (1996) US5554606.

Daniel Best, Sarah F. Jenkinson, Amber L. Thompson, David J. Watkin, Francis X. Wilson, Robert J. Nash and George W. J. Fleet (2009) Acta Crystallographica Section E. 65. pp-2418-2419.

B.P. Bashyal, H.-F Chow, L.E. Fellows, & G.W.J. Fleet, (1987). Tetrahedron, Vol. 43,pp. 415–422.

H.R. Sreepad, K.P.S.S. Hembram, U.V. Waghmare, (2011) AIP Conf. Proc. 1349,pp. 871-872.

H.R. Sreepad, (2016) Mol. Crys. Liq. Cryst. Vol. 625,No.1, pp-195-201.

M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, J.D. Joannopoulas, (1992) Rev. Mod. Phys., Vol.64,No.4, pp.1045-1097.

H.R. Sreepad, H.R. Ravi, Khaleel Ahmed, U.V. Waghmare, (2013) AIP Conf. Proc.Vol. 1447, No.1,pp. 793-794.

H.R. Sreepad , M. Ramegowda , Khaleel Ahmed, H.M. Dayananda and Manohara, (2013) AIP Conf. Proc. 1512, pp. 802 - 803.

Available: http://en.wikipedia.org/wiki/Molecular_modelling.

S. Baroni, S.A. Dal Corso, P. DeGironcoli, and Gianozzi, Available: http://www.pwscf.org

J.P.Perdew, and A. Zunger, (1981) Phys. Rev. B, Vol.23, 5048-5079.

D. Vanderbilt, (1990) Phys. Rev. B. Vol. 41, pp. 7892–7895.

H.J. Monkhorst, and J.D. Pack, (1976) Phys. Rev. B, 13,pp. 5188-5192.

M.A.Methfessel, and Paxton, (1089) Phys. Rev. B. 40,pp. 3616 – 3621.

http://avogadro.openmolecules.net/wiki/

A.Kokalj, (2003) Comp. Mater. Sci., VoL. 28, pp. 155-168: Available: http://www.xcrysden.org/.

H.R. Sreepad, (2012) International J. of Res. In Pharmaceutical and Biomedical Sciences,VoL. 3,No.2, pp.791-801.

Harald Hoppe and Niyazi Serdar Sariciftci (2004) Journal of Materials Research, Vol.19, No.7, pp. 1924-1945.

Christoph J. Brabec, Jens A. Hauch, Pavel Schilinsky and Christoph Waldauf (2005) MRS Bulletin, Vol.30,No.1, pp 50 – 52.

J. Janata, M. Josowicz, (2003) - Nature materials: www.nature.com

R. Singh, R.K. Ulrich, (1999). The Electrochemical Society Interface - Summer 1999; Available at www.electrochem.org/ dl/interface/sum/sum99/IF6-99-Pages26-30.pdf; Assessed on 6 Dec 2015.

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Published

05-11-2017

How to Cite

Sreepad , H. R. (2017). Structure Simulation and Study of Electronic and Dielectric Properties of Unfluorinated and Fluorinated 3,4-Dihydroxy-5-(Hydroxymethyl)Proline. Asian Journal of Science and Applied Technology, 6(2), 35–38. https://doi.org/10.51983/ajsat-2017.6.2.987