Computational Study with DFT and Kinetic Models on the Mechanism of Photoinitiated Aromatic Perfluoroalkylations
2015-06-05T00:00:00Z (GMT) by
A combination of DFT calculations and kinetic models is applied to fully elucidate the seemingly complex reactivity of α-cyano arylacetates toward metal-free photoinitiated aromatic perfluoroalkylation. The resulting mechanistic framework rationalizes the observed quantum yield as well as the differences in reactivity and/or selectivity of seemingly similar substrates. The use of a kinetic model for the chemical interpretation of the DFT-computed reaction constants is shown to be critical.
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