Journal
CHEMCATCHEM
Volume 3, Issue 8, Pages 1348-1353Publisher
WILEY-BLACKWELL
DOI: 10.1002/cctc.201100056
Keywords
density functional calculations; energetic span model; hydrogen transfer; iridium; pincer
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Funding
- Clore Israel Foundation
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A hydrogen transfer mechanism catalyzed by an Ir-III PC(sp(3))P pincer complex was studied by using DFT, and its efficiency was estimated by using the energetic span model. With the pristine complex, a hydrogen abstraction pathway could not be found, since a ligand dissociation to generate a vacant site is energetically costly. However, a nucleophilic attack of an alkoxide base (present in the reaction mixture) on the carbonyl ligand to form a carboalkoxy ligand generated an anionic catalyst that could easily provide the free site. From there, a hydride abstraction from an isopropyl ion (iPrO(-)) followed by a hydride transfer to acetophenone resulted in an efficient catalytic cycle.
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