Accession Number : AD1049048

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

Descriptive Note : Technical Report,01 Jan 2016,31 Dec 2017

Corporate Author : US Army Research Laboratory Aberdeen Proving Ground United States

Personal Author(s) : Banning,Joseph E ; Behler,Kristopher D ; Sausa,Rosario C

Full Text :

Report Date : 19 Mar 2018

Pagination or Media Count : 22

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 -RDX involving its axial nitrate groups. Contacts between the oxygen and hydrogen atoms of adjacent molecules dominate the intermolecular interactions. Based on the title compounds 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.

Descriptors :   dihedral angle , energetic materials , coding , identities , single crystals , transparencies , Xray crystallography , raman spectroscopy , crystal structure , vibration , quantum mechanics , temperature , interactions , rdx , molecular structure , density

Subject Categories : Crystallography
      Atomic and Molecular Physics and Spectroscopy
      Ammunition and Explosives

Distribution Statement : APPROVED FOR PUBLIC RELEASE