Steps toward Rationalization of the Enantiomeric Excess of the Sakurai–Hosomi–Denmark Allylation Catalyzed by Biisoquinoline N,N’-Dioxides Using Computations.
Pierpaolo Morgante, Coty Deluca, Tegla E. Jones, Gregory J. Aldrich, Norito Takenaka, and Roberto Peverati
This GitHub repository collects all the data for the article just accepted in Catalysts. It includes:
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a Geometries folder, with the geometries for all the species studied;
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an Excel file titled "supporting_material_Catalysis_1.xlsx," which includes the electronic and Gibbs free energies of all species, as well as the results of the DFT study;
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a pdf file titled "supporting_material_Catalysis_2.pdf," which shows details for the DFT study, pictures of all the transition structures optimized in this work, and additional references.
You can read the full text for this article following this link.