The O-O Bonding in Water Oxidation: the Electronic Structure Portrayal of a Concerted Oxygen Atom-Proton Transfer Pathway
2011 (English)In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 17, no 30, 8313-8317 p.Article in journal (Refereed) Published
The two-phased reaction: Calculations on the monomeric ruthenium catalyst with 1,10-phenanthroline-2,9-dicarboxylic acid reveals an interaction of the RuV=O complex with water that proceeds through two main phases and involves partial charge separation in an early encounter complex. Further along the reaction path, that effect leads to an electronic reorganization in the Ru complex; this directs the donor-acceptor interaction between the attacking water and the COO-group in concert with the O-atom transfer to form an O-O bond via a relatively low-energy barrier (see graphic).
Place, publisher, year, edition, pages
2011. Vol. 17, no 30, 8313-8317 p.
density functional calculations, electronic structure, proton-coupled atom transfer, ruthenium, water oxidation
IdentifiersURN: urn:nbn:se:kth:diva-38967DOI: 10.1002/chem.201100901ISI: 000293838300014ScopusID: 2-s2.0-79960300625OAI: oai:DiVA.org:kth-38967DiVA: diva2:438795