COMPLEXES OF MOLECULAR OXYGEN WITH CONTAMINANTS OF CONCERN

The main goal of this project is to investigate the complexes of molecular oxygen with different organic contaminants in aqueous environments using Density Functional Theory (DFT) calculations to determine ground state energies and UV-Vis spectra. The accuracy of the models will be verified against experimental UV-Vis spectroscopy data. 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. Once a reliable method is established, the project will explore photoinduced charge transfer (PCT in such systems, analyzing kinetics and thermodynamics using DFT and experimental techniques. PCT is anticipated to generate organic radicals and superoxide, triggering advanced oxidation processes (AOPs). It is hoped that the project will lead to the development of new photochemical processes, which will contribute to the area of Sustainability and Environmental Protection (water). Articles published in high-impact journals are planned. At least ten papers are expected to be published (Q1 journals)