Where does the water go? A computational study on the reactivity of a ruthenium(v) oxo complex (bpc)(bpy)RuVO

Abstract

Two possible reactive sites (the oxo site and the Ru site) for water on a high-valent ruthenium(V) oxo complex were examined. Our results suggest that the reaction on the ruthenium (via a seven coordinate intermediate) has both a lower barrier and a product with a lower free energy than the product of addition at the oxo.