Exploring the structural and electronic properties of the 4-formyl N,N-dimethylanilinium picrate: A combined experimental and theoretical study through crystal structure elucidation and DFT analysis

In this work , the compound (4-Formyl N,N-dimethyl anilinium picrate (FDAP) was synthesized and characterized by spectroscopic techniques. The crystal structure was elucidated using single crystal X-ray diffraction method. From the 3D molecular structure it is inferred that the crystal packing is stabilized by several intra and intermolecular, Cg…Cg interactions their nature, strength and percentage contribution are corroborated by the Hirshfeld surface analysis, while the 2D fingerprint plots provided a visual representation of the intermolecular interactions via the surface area corresponding to each type of interaction. The N–H···O and C–H···O types of strong intra and intermolecular hydrogen bond interactions resulted in the formation of S(5) self-motifs and R 2 1 (6) supramolecular ring motif. The structural and electronic properties of the compound FDAP using density functional theory (DFT). The optimized geometry, total energy, HOMO-LUMO gap and vibrational spectra were calculated at the B3LYP/6–311 +G(d,p) level of theory. The calculated results showed that the molecule has a stable geometry with a trans-conformation. The HOMO-LUMO gap of 3.8178 eV indicates that the molecule has moderate stability. In order to aid in the development of better vaccines and treatments, more in-silico research, including molecular docking, was conducted against the structure of the human collapsin response mediator protein-1, a lung cancer suppressor protein. Intriguingly, which shed light on possible inhibitors and new therapeutic candidates due to the high concentration of non-covalent interactions.