Open AccessGrowth, Experimental Studies and DFT Calculations on Gallic acid 5-Nitrouracilate Single Crystals for Non-linear Optical Applications
Author(s) -
A. Venkatesan,
S. Arulmani,
E. Chinnasamy,
Senthil kumar S,
M. Saravanan
Publication year - 2021
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2021.23130
Subject(s) - monoclinic crystal system , crystal (programming language) , chemistry , indentation hardness , crystal growth , single crystal , second harmonic generation , ultimate tensile strength , gallic acid , thermal stability , analytical chemistry (journal) , evaporation , crystallography , materials science , crystal structure , composite material , optics , thermodynamics , organic chemistry , microstructure , laser , physics , antioxidant , computer science , programming language
The growth and characterization of gallic acid 5-nitrouracilate (GA5NU) single crystals were grownusing slow evaporation solution growth technique at room temperature. Single crystal XRD analysisrevealed that the grown crystal belongs to monoclinic crystal system. HOMO-LUMO and molecularelectrostatic potential (MEP) has been visualized and analyzed. The presence of various functionalgroups present in the host material was examined using FTIR spectra. Mechanical stability of thegrown crystal is validated using Vickers microhardness study and the grown crystal belongs to softmaterial category. Various hardness parameters like fracture toughness, brittleness index, elastic stiffnessconstant, tensile strength and other hardness parameters were also calculated. Thermal stability of thegrown crystal was also determined. The second harmonic generation (SHG) efficacy of grown crystalwas 2.97 times higher than potassium dihydrogen phosphate (KDP), which makes the grown crystalas suitable candidate material for non-linear optical applications.