Development of new L- Serine Squarate single crystal: Growth, structure, Hirshfeld surface analysis with enrichment ratio of atomic contacts

• Published in: Journal of molecular structure Vol. 1224; p. 129190
• Main Authors: Tyagi, Nidhi, Yadav, Harsh, Hussain, Abid, Kumar, Binay
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.01.2021
• Subjects: Enrichment ratio; Hirshfeld surface; Optical Study; Single crystal XRD; Thermal Analysis; Enrichment ratio; Single crystal XRD; Optical Study; Thermal Analysis; Hirshfeld surface
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2020.129190

•A novel LSSQ single crystal grown by the slow evaporation solution method.•Hirshfeld surface provides information about intermolecular-interaction.•Enrichment ratio identifies the relationship between crystal structure and its contacts.•The wide bandgap of 3.45 eV was observed in the UV–vis-NIR study.•LSSQ crystal has a potential candidate for blue LED and various optical applications. Novel organic L‑serine squarate acid single crystals [LSSQ] have been grown by slow evaporation solution technique. The molecular structure for LSSQ crystal has been determined by using single-crystal X-ray diffraction. The title compound crystallized in the non-centrosymmetric space group C2. Surface morphology for LSSQ crystal was studied by scanning electron microscopy. The empty space in the crystal lattice was analyzed using void mapping. Hirshfeld surface analysis was used to visualize the fidelity of intermolecular interactions in the crystal structure. A two-dimensional fingerprint plot was used to identify the individual type of intermolecular contact and its impact on crystal packing by graphical representation. A crystal contact study was carried out to investigate the tendency of intermolecular interactions to form crystal packing by using enrichment ratio. Functional group identification of the LSSQ compound was studied by Fourier transform infrared (FTIR) spectroscopy. The thermal stability and decomposition point of LSSQ crystal were investigated by thermogravimetric and differential thermal analysis (TG-DTA) techniques. High transparency and wide bandgap of 3.45 eV were observed in the linear optical study by UV–Vis-NIR transmission spectroscopy. Photoluminescence emission was observed in the blue region with high intensity in the grown crystal. These results imply that the LSSQ crystal is a promising candidate material for optical applications. [Display omitted]