Synthesis, Growth, Physicochemical Characterization, and Computational Studies on Aminopyridinium Chloronicotinate Single Crystal

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Abstract Aminopyridinium chloronicotinate (APCN) single crystals are grown using a slow evaporation solution growth method. The APCN crystal belongs to the monoclinic crystal system with a centrosymmetric space group P21/c, resulted from the X‐ray diffraction analysis. Powder X‐ray diffraction analysis is used to determine the crystallinity nature of grown crystals. Various functional groups in the grown crystal were identified using Fourier transform infrared spectroscopy. The optical transmittance, energy bandgap of the crystal is analyzed through UV–vis–NIR spectroscopy. The thermal stability of APCN crystal is studied by using thermogravimetric and differential thermal analysis. The mechanical property of the grown crystal is determined by the Vickers microhardness test. The density functional theory method at B3LYP with 6–31+G(d,p) basis set is used to perform the theoretical investigations in order to get the information regarding the HOMO‐LUMO, global chemical reactivity descriptors, natural bond orbital, Mulliken atomic charge, molecular electrostatic potential, and thermodynamical properties of the molecule in the gaseous state.

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