Computational Studies of Environmentally Relevant Transformations

Abstract: 

Computational Studies of Environmentally Relevant Transformations

Photolysis is an important loss process for a variety of compounds in the environment. Excited singlet and triplet states are an important part of this process. The excited states may be reached by direct absorption of a photon, or by interaction with other species in solution that have been photoexcited. 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. Additionally, molecules can react by electron transfer pathways with excited organic matter, and calculated reduction/oxidation potentials can be used to predict the kinetics of such reactions. 

A bibliography of this group’s publications acknowledging MSI is attached.

Group name: 
arnoldw
Attachment: