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Effect of Fluorine Substitution on the Reaction between Methylene and Acetone: A DFT Study

A theoretical study of the kinetics and mechanism of the reaction between methylene and acetone in the gas phase was performed using the density functional theory method at UB3LYP levels of theory using a 6-311G** basis set. Equilibrium molecular geometries and harmonic vibrational frequencies of the reactants, transition states, intermediates and product were calculated. These calculations showed that the reaction proceeds through an asynchronous concerted mechanism. The effect of fluorine substitution on the reaction rate was investigated: the computed activation barrier exhibits a fairly high sensitivity to the nature of substituents at the C7- and C8-positions. Gibbs free energies of activation for all structures were computed.