Where does the water go?: A computational study on the reactivity of a ruthenium(V) oxo complex (bpc)(bpy)RuVO
2014 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 16, 11182-11185 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2014. Vol. 16, 11182-11185 p.
IdentifiersURN: urn:nbn:se:kth:diva-145656DOI: 10.1039/C4CP01183JISI: 000336796800010ScopusID: 2-s2.0-84901281183OAI: oai:DiVA.org:kth-145656DiVA: diva2:719475
Q 201405272014-05-262014-05-262014-07-03Bibliographically approved