title: Where does the water go? A computational study on the reactivity of a ruthenium(V) oxo complex (bpc)(bpy)Ru(V)O.
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.
authors.affiliation: Division of Theoretical Chemistry & Biology, School of Biotechnology, KTH Royal Institute of Technology, 106 91 Stockholm, Sweden. mahlquist@theochem.kth.se.
authors.forename: Ying
authors.initials: Y
authors.lastname: Wang
authors.forename: Mårten S G
authors.initials: MS
authors.lastname: Ahlquist
mesh_terms: D019277:Entropy; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D009942:Organometallic Compounds; D014867:Water; D012428:Ruthenium