The Structural Chemistry of Energetic Compounds.
Annual rept. 1 Jan-31 Dec 83,
NAVAL RESEARCH LAB WASHINGTON DC LAB FOR THE STRUCTURE OF MATTER
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This report summarizes the ivestigation of the molecular structure of a number of energetic materials or their precursors which are potentially useful in explosive or propellant formulation. The aims of this research are to determine or corroborate the exact chemical structure of newly developed materials, and to develop a library of structural parameters for groups occurring in energetic compounds. These structural parameters provide a basis for computationally modelling proposed target compounds by means of quantum chemistry and conformational energy analysis. Specific application is made in this report to the energy analyses of two proposed polynitro cage compounds, octanitrocubane and 2,4,6,8,9,10-hexanitrohexa-aza-adamantane. Author
- Atomic and Molecular Physics and Spectroscopy