Common Trends in the Relationships Between Chemical and Physical Properties and Molecular Structure of Nitramine, Cage Nitramine, and Nitroaromatic Energetics

摘要

Chemical and physical properties of nitroaromatic and nitramine explosives were related to their molecular structure with the objective of predicting types, sites and rates of reactivity as well as prediction of transformation intermediate and final products, stability, and toxicity potential. Understanding these relationships is intrinsic to the development of computational chemistry (CC) protocols for basic research into new compounds as well as for specific applications to military sites. Our comparisons manifested new trends in fundamental relationships of these energetic compounds, including emergent compounds and their reactivities in the environment.