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

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 P21/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.