DFT Calculations on Dimethylarsinic Acid and Iron Oxide Clusters : What Density Functional Theory can tell us about the environmental remediation of a harmful herbicide

Dimethylarsinic Acid (DMA) is an important arsenic compound that was used historically as a herbicide on large agricultural fields, is detected in leachates of landfills and biologically pre-treated municipal solid waste. Under certain soil conditions DMA has the potential to be transformed into more toxic inorganic forms of arsenic and become bio-available depending on its interactions with various soil components. Theoretical calculations can help shine a light on the interactions between such pollutants and ubiquitous components of soil.