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IJSTR >> Volume 9 - Issue 4, April 2020 Edition



International Journal of Scientific & Technology Research  
International Journal of Scientific & Technology Research

Website: http://www.ijstr.org

ISSN 2277-8616



Crystal Structure, Vibrational Spectroscopic, Electronic Properties And DFT Calculations Of L-Glycinium Hydrogen Squarate: A Non-Linear Optical Single Crystal

[Full Text]

 

AUTHOR(S)

S. Arulmani, K. Deepa, E. Chinnasamy, M. Victor Antony Raj, J. Madhavan, S. Senthil

 

KEYWORDS

Crystal growth, DFT, Dielectric studies, FT-IR, Homo-Lumo , UV- Vis, NLO,.

 

ABSTRACT

Good quality and optically transparent L-glycinium hydrogen squarate (GSQ) single crystal as grown from its aqueous solution by slow solvent evaporation technique at room temperature method. The Single X-ray Diffraction (SXRD) analysis shows that the GSQ compound crystalized in monoclinic crystal system with non-centrosymmetric P21/n space group. FT-IR investigation helps to detect the discrete functional groups existing in the GSQ single crystal. The optimized structure and molecular geometry of the GSQ single crystal has been analysed by the density functional theory (DFT) method with B3LYP/6-311++G (d, p) basis set. HOMO- LUMO energy gap value. The second order nonlinear optical (NLO) behaviour of GSQ single crystals has been evaluated by Kurtz-Perry powder techniques. UV‒Visible study was performed to analyse the optical transparency by identifying the cut‒off wavelength and it is found to be 286 nm for the grown crystal. From, the dielectric studies it is observed that both dielectric constant and dielectric loss of the sample decrease with increase in frequency and it was carried out in the high frequency range (1–7 MHz).

 

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