Abstract
Single-crystal X-ray diffraction analysis was used to determine the crystal structure of 2-bromopyridinium picrate (2BPP), which was formed using a slow evaporation solution growth approach. It belongs to a triclinic system with the centrosymmetric space group Pī. Supramolecular assembly is constructed by N-H•••O and π•••π stacking interaction. By employing FT-IR analysis to identify the functional groups that are present in the molecule, the band gap energy was calculated by using the Kubelka-Munk algorithm. A study of the intermolecular interactions and crystal packing using Hirshfeld surface analysis, derived by single crystal XRD data, reveals the close contacts associated with strong interactions. Theoretical calculations were done by the density functional theory (DFT) method.
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