Mechanistic Insights and Catalytic Efficiency of a 2,2'-Bipyridine-Coordinated Peroxidovanadium Complex as a Haloperoxidase Biomimetic.

ABSTRACT: The peroxidovanadium(V) complex [V^VO(O₂)(HO₂)(bpy)]·3H₂O·0.5bpy (1), where bpy = 2,2'-bypiridine, featuring η²-coordinated peroxide and hydroperoxide ligands, is reported as an efficient functional model of vanadium haloperoxidases (VHPOs). Structural and spectroscopic analyses indicate similarities between 1 and VHPO active sites, including peroxide ligand protonation. Mechanistic studies employing ab initio computational methods are based on the presence of [V^VO(O₂)(HO₂)(bpy)] and its aqueous equilibrium species [V^VO(O₂)(HO₂)(H₂O)], in solutions of 1 (pH = 5.8). For each compound, two reaction pathways are explored for the oxidation of iodide and bromide: 1)

SUBMITTER: Fachini LG 

PROVIDER: S-EPMC12605662 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature