Computational Studies of Energetic Nitramines.

摘要

This final report summarizes our computational investigations of energetic materials carried out over a six-year period. It is divided into seven main sections, describing the major themes of this project. First, factors important in designing molecules with high specific impulse values and in determining the sensitivities of energetic systems are discussed, followed by a review of our analysis of reaction energetics (carried out primarily using a local density functional approach). Next, studies aimed at providing insight into possible synthetic routes are summarized, followed by a section on fundamental molecular properties of nitramines. Surface electrostatic potentials of the four known CL-20 polymorphs show significant differences in their tendencies for intermolecular interactions. We have calculated structures and reactive properties for a variety of new energetic materials, including heterocyclic, ionic, mesoionic and zwitterionic systems. We have shown that correlations exist between key calculated properties (the electrostatic potential V(r) and the average local ionization energy I(r)) and a number of experimentally-based indices of reactivity.