Collect. Czech. Chem. Commun. 1989, 54, 3124-3134

Computer simulation of inhibitor action on singlet substrate oxidation

Dana M. Wagnerová, Ivan Mach, Stanislav Luňák and Josef Vepřek-Šiška

Institute of Inorganic Chemistry, Czechoslovak Academy of Sciences 160 00 Prague 6


The new mechanism recently proposed for reactions of dioxygen with organic substrates postulates that all reactions of dioxygen are catalyzed by metal ions, sometimes even in trace concentrations. Inhibition in terms of this mechanism is interpreted as being due to the formation of catalytically inactive complexes of catalyst with inhibitor. Kinetic consequences of this mechanism were simulated on a computer as a function of various parameters, and compared with experimental results. It is shown that the new mechanism accounts for all experimentally observed inhibition effects, including those which are considered as proof of a chain mechanism.