Growth, spectroscopic and Hirshfeld surface analysis on pyridine urea single crystal
Document Type
Article
Publication Date
6-1-2022
Abstract
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.
Keywords
Pyridine urea, X-ray diffraction, Thermal analysis, DFT, NBO, Hirshfeld surface analysis
Divisions
nanocat
Funders
Tamil Nadu State Council for Higher Education,Tamil Nadu State Council for Science and Technology [Grant No: 744/2017A & TNSCST/STP/AR/PS/2014-15]
Publication Title
Journal of Molecular Structure
Volume
1257
Publisher
Elsevier
Publisher Location
RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS