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Growth, crystal structure, Hirshfeld surface, optical, piezoelectric, dielectric and mechanical properties of bis( l ‐asparaginium hydrogensquarate) single crystal
Author(s) -
Yadav Harsh,
Sinha Nidhi,
Goel Sahil,
Singh Budhendra,
Bdikin Igor,
Saini Anupama,
Gopalaiah Kovuru,
Kumar Binay
Publication year - 2017
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520617002906
Subject(s) - materials science , crystal (programming language) , single crystal , analytical chemistry (journal) , crystallography , spectroscopy , crystal structure , piezoelectricity , intermolecular force , molecule , chemistry , organic chemistry , composite material , physics , quantum mechanics , computer science , programming language
Molecular organic single crystals of bis( l ‐asparaginium hydrogensquarate) monohydrate [BASQ; (C 8 H 10 N 2 O 7 ) 2 ·H 2 O] have been grown by solution technique. Crystallographic information was investigated by single‐crystal X‐ray diffraction (SCXRD) analysis. Hirshfeld surface and fingerprint plot studies were performed to understand the intermolecular interactions of the BASQ crystal in graphical representation. Functional group identification was studied with FT–IR (Fourier transform–IR) spectroscopy. The positions of proton and carbon atoms in the BASQ compound were analyzed using NMR spectroscopy. High transparency and a wide band gap of 3.49 eV were observed in the linear optical study by UV–vis–NIR spectroscopy. Intense and broad photoluminescence emissions at room temperature were observed in blue and blue–green regions. The frontier molecular orbitals of the BASQ molecule were obtained by the DFT/B3LYP method employing 6‐311G** as the basis set. The dielectric study was carried out with temperature at various frequency ranges. The piezoelectric charge coefficient ( d 33 ) value of BASQ crystal was found to be 2 pC/N, which leads to its application in energy harvesting, mechanical sensors and actuators applications. In the non‐linear optical study, the BASQ crystal showed promising SHG conversion efficiency. Mechanical properties of the BASQ crystal were studied experimentally by Vicker's microhardness technique, which revealed that the grown crystal belonged to the softer category. BASQ crystal void estimation reveals the mechanical strength and porosity of the material.