Amudha, G. and Santhakumari, R. and Chandrika, D. and Mugeshini, S. and Rajeswari, N. and Sagadevan, Suresh (2022) Growth, spectroscopic and Hirshfeld surface analysis on pyridine urea single crystal. Journal of Molecular Structure, 1257. ISSN 0022-2860, DOI https://doi.org/10.1016/j.molstruc.2022.132606.
Full text not available from this repository.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.
| Item Type: | Article |
|---|---|
| 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] |
| Uncontrolled Keywords: | Pyridine urea; X-ray diffraction; Thermal analysis; DFT; NBO; Hirshfeld surface analysis |
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
| Divisions: | Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 18 Oct 2023 02:32 |
| Last Modified: | 18 Oct 2023 02:32 |
| URI: | http://eprints.um.edu.my/id/eprint/42059 |
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