Structural Characteristics and Reactivity Relationships of Nitroaromatic and Nitramine Explosives – A Review of Our Computational Chemistry and Spectroscopic Research

Although much has been discovered, discussed and written as to problems ofcontamination by various military unique compounds, particularly by the nitrogen basedenergetics (NOCs), remaining problems dictate further evaluation of actual and potentialrisk to the environment by these energetics and their derivatives and metabolites throughdetermination of their environmental impact—transport, fate and toxicity. This workcomprises an effort to understand structural relationships and degradation mechanisms ofcurrent and emerging explosives, including nitroaromatic; cyclic and cage cyclic nitramine;and a nitrocubane. This review of our computational chemistry and spectroscopic researchdescribes and compares competitive degradation mechanisms by free radical oxidative,reductive and alkali hydrolysis, relating them, when possible, to environmental risk.