Design of Myricetin Oxygen Bridged Molecular Materials and Their Performance in Adsorption of Hydroxyl Radical

The direct bridging of Myricetin (MYR) molecules via oxygen atom to construct molecular adsorbents for hydroxyl radical (•OH) scavenging have been designed herein. Density functional theory (DFT) calculations were performed on B3LYP, M062X, PBE0, and WB97XD levels to systematically investigate O-bridged MYR-based molecular adsorbents. Full geometry optimization, interaction energy, Mulliken charge population, and frontier molecular orbital analysis were carried out across five candidate phenolic hydroxyl sites (C52, C56, C54, C42, and C33) to comprehensively evaluate their •OH adsorption and scavenging performance. The results indicated that surface phenolic hydroxyl group donates its hydrogen atom to •OH to get H2O while the adsorbent itself is oxidized to a carbonyl group. No secondary pollution is generated from the scavenger to the products. Sites C56 and C54 were identified as universally efficient active sites, exhibiting excellent performance across all bridging systems and computational levels, with C–O bond lengths markedly shortened from approximately 1.36 Å (single bond) to approximately 1.25 Å (double bond), negative ΔG values, and symmetric, stable electronic structures confirmed by density of states analysis. The O-bridged system was identified as a promising •OH scavenging material with its optimal reaction consistency, thermodynamic spontaneity, and electronic structural stability. These findings preliminarily elucidate the structure-activity relationship of MYR-bridged molecular materials and establish a theoretical foundation for subsequent experimental synthesis and performance verification.