Synthesis, characterization, and computational studies of a gallic acid-nicotinic acid salt hydrate

Gallic acid (GA) as 3, 4, 5-trihydroxybenzoic acid, A novel multicomponent crystal of Gallic Acid (GA) combined with Nicotinic Acid (GA-NA-H2O) was synthesized through a reflux method. The crystal structure of this salt hydrate was elucidated using single-crystal X-ray diffraction (SCXRD), Fourier Transform Infrared (FT-IR) spectrum, Differential Scanning Calorimetry (DSC). To understand the interactions within the crystal packing of the GA-NA hydrate complex, Hirshfeld surface analysis was performed alongside fingerprint plots, which included enrichment ratio and void analysis. To corroborate the experimental findings, a theoretical study was conducted utilizing Density Functional Theory (DFT). Additionally, Quantum Theory of Atoms in Molecules (QTAIM) was employed to investigate bonding interactions, electron distribution, and the electronic structure of the complex molecules. Furthermore, Molecular Electrostatic Potential (MESP) and Non-covalent interactions among the molecules were visualized using the NCI index and Reduced Density Gradient (RDG) analysis.