Elucidating the catalytic mechanisms of O2 generation by [Mn2(μ-O)2(terpy)2(OH2)2]3+ using DFT calculations: a focus on ClO− as oxidant

Abstract

Although Oxidation of [Mn2(μ-O)2(terpy)2(OH2)2]3+ by ClO− leads to formation of several species with sufficient reactivity to generate O2, of which only Mn(iv)Mn(iv)-oxyl acts as the active catalyst.