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The OO Bonding in Water Oxidation: the Electronic Structure Portrayal of a Concerted Oxygen Atom–Proton Transfer Pathway
Author(s) -
Privalov Timofei,
Åkermark Björn,
Sun Licheng
Publication year - 2011
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201100901
Subject(s) - ruthenium , chemistry , acceptor , catalysis , monomer , atom (system on chip) , photochemistry , proton , oxygen , crystallography , physics , organic chemistry , polymer , quantum mechanics , computer science , embedded system , condensed matter physics
The two‐phased reaction : Calculations on the monomeric ruthenium catalyst with 1,10‐phenanthroline‐2,9‐dicarboxylic acid reveals an interaction of the Ru V 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 OO bond via a relatively low‐energy barrier (see graphic).