LAUSR

Abstract The synthesis of 4,5‐bis(hydroxymethyl)‐2‐methylpyridin‐3‐ol tetraphenylborate complex in water using an anion exchange process yielded more than 76 %. The resulting white complex was obtained and characterized using various spectroscopic and analytical techniques, including ultraviolet, infrared radiation (IR), mass, elemental analysis, and nuclear magnetic resonance (NMR). The antimicrobial activity of the formed ion‐associate complex was evaluated. The structural, electrical, and bonding properties of a novel pyridoxine‐tetraphenylborate ion‐pair complex was explored using B3LYP/6‐311G(d,p) DFT simulations. Geometries designed for negative complexation energy showed thermodynamically beneficial complex formation. Reduced density gradient (RDG) analysis and non‐covalent interaction (NCI) plots showed that van der Waals forces are essential to complex stability. Quantum Theory of Atoms in Molecules (QTAIM) study detected weak and moderate hydrogen bonds in the complex using bond critical point (BCP) features. These results reveal how molecules form and stabilize the pyridoxine‐tetraphenylborate ion‐pair complex. To know the interaction between receptors and bioactive chemicals, one must understand the mechanism of the ionic complexes formed between bioactive chemicals and/or organic molecules.