N. San et al., Prediction of primary intermediates and the photodegradation kinetics of 3-aminophenol in aqueous TiO2 suspensions, J PHOTOCH A, 139(2-3), 2001, pp. 225-232
Citations number
29
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
The kinetics of the photocatalytic degradation of 3-aminophenol (3-AP) has
been investigated experimentally and theoretically. The reactions have been
carried out in a batch-type photoreactor using TiO2 P25 Degussa as the pho
tocatalyst. The effects of the catalyst loading, the initial concentration
of 3-AP and the electron accepters; H2O2, K2S2O8 and KBrO3 on the degradati
on rate have been determined. With the intention of predicting the primary
intermediates, geometry optimizations of the reactants, products and the tr
ansition state complexes have been performed with the semi-empirical PM3 me
thod. The molecular orbital calculations have been carried out by an SCF me
thod using RHF or UHF formalisms. Based on the results of the quantum mecha
nical calculations, the rate constants of the four possible reaction paths
have been calculated by means of the Transition State Theory and 1,4-dihydr
oxy-3-amino-cyclohexa-2,5-dienyl radical has been determined as the most pr
obable primary intermediate. (C) 2001 Elsevier Science B.V. All rights rese
rved.