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Evolution of O 2 in a Seven‐Coordinate Ru IV Dimer Complex with a [HOHOH] − Bridge: A Computational Study
Author(s) -
Nyhlén Jonas,
Duan Lele,
Åkermark Björn,
Sun Licheng,
Privalov Timofei
Publication year - 2010
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200906439
Subject(s) - ruthenium , dimer , radical , coupling (piping) , chemistry , physics , atomic physics , computational chemistry , materials science , nuclear magnetic resonance , catalysis , biochemistry , organic chemistry , metallurgy
The missing link? DFT calculations demonstrate that a binuclear mechanism of O 2 evolution involving seven‐coordinate ruthenium species, which operates through the direct coupling of oxygen radicals and does not require crossing of prohibitively high potential‐energy barriers, is plausible (see scheme).