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Reaction of Molecular Oxygen with an NHC‐Coordinated Pd 0 Complex: Computational Insights and Experimental Implications
Author(s) -
Popp Brian V.,
Wendlandt Johanna E.,
Landis Clark R.,
Stahl Shan S.
Publication year - 2007
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.200603667
Subject(s) - carbene , reaction mechanism , chemistry , transition state , product (mathematics) , oxygen , palladium , mechanism (biology) , catalysis , molecular oxygen , computational chemistry , physics , organic chemistry , mathematics , geometry , quantum mechanics
O 2 activation : Computational studies of the reaction of O 2 with an [(NHC) 2 Pd 0 ] (NHC=N‐heterocyclic carbene) complex reveal an unexpectedly small driving force for formation of a Pd II (η 2 ‐O 2 ) product. This result led to experimental demonstration of reversible O 2 coordination to the (NHC) 2 Pd center. Computational analysis of the reaction coordinate reveals that O 2 reacts with Pd 0 through a stepwise mechanism involving an η 1 ‐O 2 transition state.