Journal
OZONE-SCIENCE & ENGINEERING
Volume 32, Issue 1, Pages 61-65Publisher
TAYLOR & FRANCIS INC
DOI: 10.1080/01919510903468052
Keywords
Ozone; Aromatic Compounds; Rate constants; Quantum Chemistry; Kinetics; Nitrobenzene; Chlorobenzene; Benzene; Methylbenzene; Methoxybenzene; Phenol; 1,3,5-trimethoxybenzene; Phenolate Ion
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The rate constants of the reactions of ozone with nitrobenzene, chlorobenzene, benzene, methylbenzene, methoxybenzene, phenol, 1,3,5-trimethoxybenzene and phenolate ion in aqueous solution span ten orders of magnitude. The logarithms of the rate constants correlate with the Gibbs free energies of adduct formation (ranging from +18.5 to -21.6 kcal mol(-1)) calculated with the help of the Jaguar 7.5 program using a dielectric continuum model to account for solvent effects. The electrophilic nature of these reactions is reflected by good correlations with Mulliken charge and similar parameters of these compounds accessible to quantum chemical calculations. Data on the Gibbs free energies of Criegee ozonide formation are also provided.
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