Computational Studies of Environmentally Relevant Transformations
Photolysis is an important loss process for a variety of compounds in the environment. Radicals, singlet oxygen, and excited singlet and triplet states are an important part of this process. Molecules can react by electron transfer pathways with these excited state species, and calculated reduction/oxidation potentials can be used to predict the kinetics of such reactions. Calculation of these potentials for a range of contaminants is the first goal of the project. Over the past ten years, it has been realized that organic matter in the triplet excited state is an important oxidant in sunlit aquatic systems and it also serves as an important antioxidant. One limitation in the prediction of contaminant susceptibility to this reaction pathway (and assessment of the relevant excited states in direct photolysis as well) is limited knowledge of the excited state energies of pollutants. Time-dependent density functional theory provides a means to perform such calculations, and to date, only a limited suite of pollutants has been studied. Expanding these studies is the second project goal.
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