The current effort to minimize the environmental persistence of munitions compounds through the selection of materials with favorable environmental fate properties requires consideration of the degradation behavior of such materials. Ideally, properties such as degradation rates will be predicted rather than measured in order to avoid experimental challenges related to the energetic nature of such compounds and potential lack of sufficient quantities of synthesized material. Here we focus on predicting reduction rates of energetic and non-energetic nitroaromatic compounds (NACs) using (non)linear free energy relationships and quantitative structure activity relationships (QSARs). Along with serving as a predictive tool, these models offer insight into the rate limiting step in the reduction of NACs. It has previously been assumed that the rate limiting step is the initial electron transfer to the NAC, while recent experiments characterizing stable isotope fractionation in such reactions suggests this may not be the case.

Predicting reduction rates of energetic nitroaromatic compounds

246th National Meeting (2013)

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