Journal
ACS CATALYSIS
Volume 7, Issue 6, Pages 4144-4151Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.7b00739
Keywords
parameterization; rational ligand design; selective oxidation; ground state metal complex
Categories
Funding
- NSF [CHE-1361296]
- Center for High Performance Computing at the University of Utah
- Fulbright Foundation/United States Israel Educational Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1361296] Funding Source: National Science Foundation
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The applicability of computational descriptors extracted from metal pyridine-oxazoline complexes to relate both site and enantioselectivity to structural diversity was investigated. A group of computationally derived features (e.g., metal NBO charges, steric descriptors, torsion angles) were acquired for a library of pyridine-oxazoline ligands. Correlation studies were employed to examine steric/electronic features described by each descriptor, followed by application of the said descriptors in modeling the results of two reaction types, the site-selective redox-relay Heck reaction and the enantioselective Carroll rearrangement, affording simple, well-validated models. Through experimental validation and extrapolation, parameters derived from ground state metal complexes were found to be advantageous over those from the free ligand.
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