Correlations Between Chemical Structure and Ozonation Kinetics: Preliminary Observations

Abstract

The kinetics of the heterogeneous ozonation of o, p-activated aromatic organic compounds have been correlated with structural parameters defined by Linear Free Energy Relationships. The gross first order rate constants for these reactions were found to correlate excellently with the Hammett Polar Constant for a series of substituted phenols and pyrimidines. Strong correlation also was obtained for the kinetics of ozonation of an homologous series of 2-alkyl-4,6-dinitrophenols and the Steric Parameter. The reaction rate was observed to increase as the electron density in the ring increased and decreased with increasing size of the substituent alkyl group. A preliminary model structured around the kinetics of a gas diffusion controlled reaction with infinitely fast chemical kinetics has been proposed along with a program of research to evaluate such a model.