Growth, spectroscopic and Hirshfeld surface analysis on pyridine urea single crystal

• Main Authors: Amudha, G., Santhakumari, R., Chandrika, D., Mugeshini, S., Rajeswari, N., Sagadevan, Suresh
• Format: Article
• Published: Elsevier 2022
• Subjects: QC Physics; QD Chemistry
• Online Access: http://eprints.um.edu.my/42059/
• Institution: Universiti Malaya

Organic single crystal pyridine urea (PYUA) was synthesized using the slow evaporation solution growth method at room temperature. Structural characteristics of the crystal were studied through crystal X-ray diffraction, Fourier transform infrared (FT-IR), and UV-vis-NIR spectral analyses. The thermogravimetric analysis (TGA) and differential thermal analysis (DTA) techniques was used to investigate the thermal stability of the PYUA crystal. The Vickers hardness study confirmed the PYUA as a soft crystal constructed by H-bonds and pi...pi interactions of average strength. The DFT calculations with the B3LYP method and Gaussian 09 software were used to perform computational analyses in a gaseous state. Hirshfeld investigations reveal H-H interactions demonstrating the largest contribution in the molecular packing. (C) 2022 Elsevier B.V. All rights reserved.