Synthesis, growth, crystal structure, vibrational, DFT and HOMO, LUMO analysis on protonated molecule-4-aminopyridinium nicotinate

• Main Authors: Vasanthakumari, R., Nirmala, W., Sagadevan, Suresh, Mugeshini, S., Rajeswari, N., Balu, Ranjith, Santhakumari, R.
• Format: Article
• Published: Elsevier 2021
• Subjects: QD Chemistry
• Online Access: http://eprints.um.edu.my/28788/
• Institution: Universiti Malaya

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.