Abstract
Mechanisms for asymmetric sulfa-Michael additions between phenylacetylene and thiolacetic acid have been investigated with M06-2X-D3/ma-def2-TZVP level, and SMD model was taken to simulate the solvent effect of toluene. The computational results suggest that(E)-S-styryl ethanethioate is the only product, and Gibbs free energy surface points out that the reaction between thiyl radical and terminal carbon atom of phenylacetylene is favorable. The yielded path of S-(1-phenylvinyl) ethanethioatehas a higher barrier and could not happen. Fukui function and dual descriptor can be used to predict the reactive sites, and localized orbital locator isosurfaces and electron spin density isosurface graphs can analyze the structures and reveal the substances.
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