Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 139, Issue 24, Pages 8062-8065Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.7b01786
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Funding
- National Science Foundation [CHE-1361296, CHE-1565669]
- Center for Research Computing at the University of Notre Dame
- Deutsche Forschungsgemeinschaft [ME 1805/13-1]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1565669] Funding Source: National Science Foundation
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The surprising acceleration of the addition of electron-rich radicals to alpha,beta-unsaturated 2-acyl imidazoles by a chiral-at-metal rhodium catalyst is investigated. M06/Lanl2DZ (Rh),6-31G(d) calculations reproduce the observed rate acceleration and shed light on a catalyst design where a rigid chiral pocket with a steric interaction >5 angstrom from the chiral metal center leads to the observed high stereoinduction. Analysis of the molecular orbitals of two key addition transition states emphasize the role of the catalyst as a Lewis acid without significant charge transfer.
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