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Vol. 33 No. 5 (2021): Vol 33 Issue 5, 2021

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Growth, Experimental Studies and DFT Calculations on Gallic acid 5-Nitrouracilate Single Crystals for Non-linear Optical Applications

https://doi.org/10.14233/ajchem.2021.23130
A. Venkatesan
Department of Physics, Government Arts College, Salem-636007, India ; Department of Physics, Arignar Anna Government Arts College, Villupuram-605602, India
S. Arulmani
Department of Physics, Government Arts College for Men (Autonomous), Nandanam, Chennai-600035, India
E. Chinnasamy
Department of Physics, St. Joseph’s College (Arts & Science) Kovur, Chennai-600128, India
S. Senthil
Department of Physics, Government Arts College for Men (Autonomous), Nandanam, Chennai-600035, India
M.E. Raja Saravanan
Department of Physics, Government Arts College, Salem-636007, India

Corresponding Author(s) : M.E. Raja Saravanan

merajasaravanan@gmail.com

Asian Journal of Chemistry, Vol. 33 No. 5 (2021): Vol 33 Issue 5, 2021

Abstract

The growth and characterization of gallic acid 5-nitrouracilate (GA5NU) single crystals were grown using slow evaporation solution growth technique at room temperature. Single crystal XRD analysis revealed that the grown crystal belongs to monoclinic crystal system. HOMO-LUMO and molecular electrostatic potential (MEP) has been visualized and analyzed. The presence of various functional groups present in the host material was examined using FTIR spectra. Mechanical stability of the grown crystal is validated using Vickers microhardness study and the grown crystal belongs to soft material category. Various hardness parameters like fracture toughness, brittleness index, elastic stiffness constant, tensile strength and other hardness parameters were also calculated. Thermal stability of the grown crystal was also determined. The second harmonic generation (SHG) efficacy of grown crystal was 2.97 times higher than potassium dihydrogen phosphate (KDP), which makes the grown crystal as suitable candidate material for non-linear optical applications.

Keywords

NLO single crystal Gallic acid 5-Nitrouracilate DFT calculations Mechanical studies Thermal analysis
Venkatesan, A., Arulmani, S., Chinnasamy, E., Senthil, S., & Raja Saravanan, M. (2021). Growth, Experimental Studies and DFT Calculations on Gallic acid 5-Nitrouracilate Single Crystals for Non-linear Optical Applications. Asian Journal of Chemistry, 33(5), 1085–1089. https://doi.org/10.14233/ajchem.2021.23130
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