Vasanthakumari, R. and Nirmala, W. and Sagadevan, Suresh and Mugeshini, S. and Rajeswari, N. and Balu, Ranjith and Santhakumari, R. (2021) Synthesis, growth, crystal structure, vibrational, DFT and HOMO, LUMO analysis on protonated molecule-4-aminopyridinium nicotinate. Journal of Molecular Structure, 1239. ISSN 0022-2860, DOI https://doi.org/10.1016/j.molstruc.2021.130449.
Full text not available from this repository.Abstract
An organic crystal 4-aminopyridinium nicotinate (4APNA) single crystal has been grown by a slow evaporation method. The crystallinity and structural orientation of as-grown 4APNA compound was thoroughly studied using single-crystal X-ray diffraction and powder X-ray diffraction (XRD) and found to be a monoclinic crystal system with P2(1)/c space group. Various functional groups in the grown crystal have been identified using Fourier-transform infrared (FTIR) spectra. The suitability of the crystal for optical applications was analyzed through Ultraviolet-Visible-near-IR Spectroscopy (UV-Vis-NIR) studies. Theoretical calculations were carried out using density functional theory (DFT) to define optical geometry using B3LYP with a 6-311 G (d, p) basis set and the results have been compared with experimental data. The intermolecular interactions that exist inside the crystal have been investigated by Hirshfeld surface evaluation. (C) 2021 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Funders: | Tamil Nadu State Council for Higher Education [744/2017 A] [TNSCST/STP/AR/PS/2014-15], Tamil Nadu State Council for Science and Technology, Chennai, Tamil Nadu, India [744/2017 A] [TNSCST/STP/AR/PS/2014-15] |
| Uncontrolled Keywords: | Crystal growth; Growth from solution; Slow evaporation; Hirshfeld surface; DFT |
| Subjects: | Q Science > QD Chemistry |
| Divisions: | Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms Zaharah Ramly |
| Date Deposited: | 22 Aug 2022 00:03 |
| Last Modified: | 22 Aug 2022 00:03 |
| URI: | http://eprints.um.edu.my/id/eprint/28788 |
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