Supramolecular co-crystal of 4-dimethyl aminopyridine with Picric acid (4DMAP: PA): Synthesis, single crystal investigation, HF/DFT inspection, Hirshfeld surface and antifungal activity

4-Dimethylaminopyridine-Picric acid (4DMAP:PA) co-crystals were synthesized by slow evaporation technique using C2H5OH as the solvent. The molecular structure has been characterized using spectroscopic and single crystal X-ray diffraction techniques. The molecule contains O-H center dot center dot center dot O, O-H center dot center dot center dot N, C-H center dot center dot center dot O and pi(center dot center dot center dot)pi interactions. The C12-H12(center dot center dot center dot)O4A and C12A-H12A(center dot center dot center dot)O4 forms a dimer with a R-2(2 )( 10 ) graph set motif. Few intermolecular C-H center dot center dot center dot O and O-H center dot center dot center dot N bonds result in the formation of a R-2(2 )(9) ring motif. The structure has been theoretically optimized by using Hartree-Fock (HF) and density functional theory (DFT) approaches. The DFT calculation led to the investigation of FMO, MEP, Mulliken charges and HOMO - LUMO, energy gap. The Hirshfeld surface (HS) and fingerprint plots analysis provided an insight in the molecular shape and visual assessment of the intermolecular interactions in the crystal structure. The co-crystal suggests antifungal activity against the fungal pathogens when compared with the standard antifungal drug fluconazole. (C) 2022 Elsevier B.V. All rights reserved.