COMPLEXES OF MOLECULAR OXYGEN WITH CONTAMINANTS OF CONCERN

The primary goal of this project is to investigate the complexes of molecular oxygen with different organic contaminants in aqueous environments. In principle, such charge transfer complexes are expected between reducing agents and oxygen. Initially, the investigation will focus on using Density Functional Theory (DFT) calculations for the determination of ground state energies and theoretical UV-Vis spectra of such complexes. Data obtained by DFT will be compared with the ones obtained by UV-Vis spectroscopy to verify the reliability of the models. Furthermore, we will focus on the detection of formed complexes by measuring the UV-Vis spectra of a variety of plausible of such charge transfer complexes. When a reliable method for studying such complexes is developed using both theoretical and experimental methods, we will focus on photoinduced charge transfer (PCT) in such systems. PCT will also be studied by DFT and experimental methods (determination of the reaction kinetics/thermodynamics). PCT is expected to form an organic radical and a superoxide. Both these radicals are expected to initiate advanced oxidation processes (AOPs). It is hoped that the project will lead to the development of new photochemical advanced oxidation processes and will strengthen the collaboration between the Czech and Israeli partners and joint articles published in high-impact scientific journals. At least four manuscripts are expected to be published in Q1 journals.