Growth, Spectral, Computational Studies and Docking Analysis on 2- Aminopyridiniumdibromomethonate Single Crystal
Slow evaporation was used to create an organic crystal of 2- aminopyridinedibromomethane (2APDM). Powder X-Ray Diffraction (PXRD) was utilized to validate the crystalline nature and phase purity of the produced crystal, while single crystal X-Ray Diffraction (SXRD) was used to analyse its structural characteristics. The FT-IR spectra of the formed crystal were used to identify different functional groups. UV-Vis-NIR spectroscopy investigations were used to assess the crystal's potential for optical applications. To further investigate the possible intermolecular interactions, Hirshfeld surface analysis was used. The HOMO-LUMO analysis and electronic absorption spectra were determined using density functional theory calculations using B3LYP/6-311++G(d,p) basis sets. The Dipole moment, Polarizability, and Hyperpolarizability, as well as Natural Hyperpolarizability, were calculated using the DFT/B3LYP technique.