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Abstract
The mechanism of the addition of ethylmagnesium bromide to (S)-N-benzylidene-2-methylpropane-2-sulfinamide has been studied by DFT calculations using a model that involves an explicit molecule of diethyl ether. Several reaction pathways have been investigated and the energy profiles obtained for the preferred routes lead to an estimated diastereomeric ratio that fits very well with the experimental results.
Supplementary materials
Title
Supporting Information
Description
Thermodynamic study of the formation of reactive complexes 4 and 6. Figures, cartesian coordinates and energies of all of the optimized geometries.
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