Evolution of O₂ in a Seven‐Coordinate Ru^IV Dimer Complex with a [HOHOH]⁻ Bridge: A Computational Study

Abstract

The missing link? DFT calculations demonstrate that a binuclear mechanism of O2 evolution involving seven-coordinate ruthenium species, which operates through the direct coupling of oxygen radicals and does not require crossing of prohibitively high potential-energy barriers, is plausible (see scheme).