Ferulic acid-silver (Ag atom and Ag14 cluster) complexes: Analysis of its antioxidant properties and antimicrobial activity

This study reports and analyzes the structural, electronic, and optical properties of ferulic acid (FA) and its complexes with a silver atom (FA-Ag) and a silver cluster (Ag 14 ) in both the gas phase and aqueous medium. In-silico simulations using the HSEh1PBE/Def2TZVPP level confirm their stability under anionic charge (Q = −1|e|) and singlet multiplicity (M = 1) for FA-Ag, and doublet multiplicity for FA–Ag 14 . A high cohesion energy indicates strong chemical stability. Conversely, quantum descriptors show high polarity, high chemical reactivity, a low work function, and low BDE (bond dissociation enthalpy), suggesting the compounds exhibit good antioxidant activity and are suitable for use as antioxidants and antimicrobial agents. The solvent's influence on electronic properties is a key factor. Ultimately, the band gap suggests the complexes can alter their electronic character based on the number of silver atoms.