Crystal and Vibrational Structure of Energetic 3,5-dinitro-1,3,5- oxadiazinane (DOD) by Single Crystal X-ray Diffractometry and Raman Spectroscopy

Report No. ARL-TR-8332
Authors: Joseph E Banning, Kristopher D Behler, and Rosario C Sausa
Date/Pages: March 2018; 22 pages
Abstract: A prerequisite for establishing structure-property-performance relationships of materials is the understanding of their structures and crystal packing. Here, we report an isolation procedure for producing high-quality crystals of energetic 3,5-dinitro-1,3,5-oxadizinanae (C3H6N4O5) and our studies on its room temperature crystal structure and packing by single crystal X-ray diffraction and its vibrational modes by Raman spectroscopy. The title compound consists of 2 nitrate groups attached to a chair-like hexagonal ring containing 3 carbon atoms, 2 nitrogen atoms, and an oxygen atom. Both nitrate groups adopt axial positions with respect to the ring and the dihedral angles between the nitrate groups, and the plane containing the 3-ring carbon atoms are 64.93 (9)° and 60.55 (9)°, similar to those of α-RDX involving its axial nitrate groups. Contacts between the oxygen and hydrogen atoms of adjacent molecules dominate the intermolecular interactions. Based on the title compound's unit cell constants, we determine a density of 1.732 g/cm3 at 298 K, which agrees well with the value of 1.699 g/cm3 obtained by quantum mechanical calculations using a temperature of 298 K.
Distribution: Approved for public release
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Last Update / Reviewed: March 1, 2018