Growth, crystal structure, Hirshfeld surface, optical, piezoelectric, dielectric and mechanical properties of bis(l‐asparaginium hydrogensquarate) single crystal. Issue 3 (12th May 2017)

• Record Type: Journal Article
• Authors: Yadav, Harsh; Sinha, Nidhi; Goel, Sahil; Singh, Budhendra; Bdikin, Igor; Saini, Anupama; Gopalaiah, Kovuru; Kumar, Binay
• Is Part Of: Acta crystallographica. Volume 73:Issue 3(2017:Jun.)
• Page Start: 347
• Page End: 359
• Publication Date: 2017-05-12
• Subjects: crystal growth -- single‐crystal X‐ray diffraction -- Hirshfeld surfaces -- dielectric studies -- second harmonic generation -- piezoelectricity
• DOI: 10.1107/S2052520617002906
• Languages: English
• ISSNs: 2052-5206

Abstract

Abstract : Intermolecular interactions in the bis(l ‐asparaginium hydrogensquarate) monohydrate crystal are analyzed using Hirshfeld surface. The title compound has shown promising nonlinear optical and piezoelectric properties. Abstract : Molecular organic single crystals of bis(l ‐asparaginium hydrogensquarate) monohydrate [BASQ; (C8 H10 N2 O7 )2 ·H2 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.