Theoretical studies nucleophilic aliphatic

Pertrifluoroacetic acid, produced in situ from HP and trifluoroacetic anhydride, is an efficient reagent for B V oxidation of butanone to yield ethyl acetate. The possible mechanism of the oxidation of aliphatic ketones by pertrifluoroacetic acid is discussed. Several organic reactions, including BV oxidations, have been studied by using reactivity and selectivity indexes proposed in the DFT. The concepts of electrophilicity and nucleophilicity have been applied as reactivity descriptors. The local hardness has been applied as well as a selectivity descriptor. The reactivity and selectivity patterns have been studied for the reactants involved in these organic reactions. They have been ranked in theoretical scales, which are comparable with experimental results obtained from... 

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