Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2011-07-01

Journal: CHEMISTRY-A EUROPEAN JOURNAL

Included Journals: EI、SCIE

Volume: 17

Issue: 30

Page Number: 8313-8317

ISSN: 0947-6539

Key Words: density functional calculations; electronic structure; proton-coupled atom transfer; ruthenium; water oxidation

Abstract: 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). Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.