X‐ray, dielectric, piezoelectric and optical analyses of a new nonlinear optical 8‐hydroxyquinolinium hydrogen squarate crystal. Issue 1 (9th January 2018)

• Record Type: Journal Article
• Authors: Goel, Sahil; Yadav, Harsh; Sinha, Nidhi; Singh, Budhendra; Bdikin, Igor; Kumar, Binay
• Is Part Of: Acta crystallographica. Volume 74:Issue 1(2018:Feb.)
• Page Start: 12
• Page End: 23
• Publication Date: 2018-01-09
• Subjects: hydroxyquinolinium hydrogen squarate crystal -- single‐crystal X‐ray diffraction -- Hirshfeld surface analysis -- photoluminescence -- nonlinear optics -- piezoelectric crystal
• DOI: 10.1107/S2052520617013038
• Languages: English
• ISSNs: 2052-5206

Abstract

Abstract : The structure of a novel nonlinear optical 8‐hydroxyquinolinium hydrogen squarate single crystal and the three‐dimensional expansion of its supramolecular chain are reported. Hirshfeld surface analysis shows that the 8‐hydroxyquinolinium cation and the hydrogen squarate mono‐anion are connected through O—H…O, N—H…O and C—H…O hydrogen bonds. Abstract : The 1:1 complex of 8‐hydroxyquinoline with squaric acid has been characterized using single‐crystal X‐ray diffraction, UV–vis spectroscopy, density functional theory (DFT) calculations, and photoluminescence, dielectric, piezoelectric and second‐harmonic generation (SHG) studies. The title compound (8‐hydroxyquinolinium hydrogen squarate; HQS) contains one protonated 8‐hydroxyquinoline cation (C9 H8 NO + ) and one hydrogen squarate mono‐anion (C4 HO4 − ). All the intermolecular hydrogen‐bonding interactions present in the HQS crystal structure are analyzed by three‐dimensional molecular Hirshfeld surface analysis and their relative contributions are determined from two‐dimensional fingerprint plots. The structure of C9 H8 NO + ·C4 HO4 − molecular complex has been optimized at the DFT/B3LYP/6‐31G(d, p) level. The UV–vis spectroscopic data calculated by time‐dependent density functional theory are compared with the experimental data. The LUMO+1, LUMO, HOMO and HOMO−1 energy values, their shapes and energy gaps are calculated using the B3LYP/6‐31G(d, p) level of theory. The HQS material exhibits high SHG output (2.6 times of that of potassium dihydrogen phosphate), high photoluminescence emission centred at 474 nm and a piezoelectric charge coefficient of 3 pC N −1 . Henceforth, HQS can serve as an alternative potential candidate for multifunctional nonlinear optically active and piezoelectric crystals.