Theoretical Prediction of the Heats of Formation, Densities and Relative Sensitivities, and/or Synthetic Approaches Toward the Synthesis of High Energy Dense Materials (HEDMs): 3,5-Dinitro-1,3,5-Oxadiazinane, Bis-Adjacent RDX, Bis-Adjacent HMX, 4,4',6,6'-Tetranitro-1,1'-Bis(N-oxide)-5,5',6,6'-4H,4'H-5,5'-Bisimidazo Oxadiazole, and the Open-Cage Derivative of CL-20

Abstract

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Single-Crystal Diffraction, Raman Spectroscopy, and Density Functional Theory of DTO [N-(1,7-Dinitro-1,2,6,7-tetrahydro-[1,3,5]triazino[1,2-c][1,3,5]oxadiazin-8(4H)-ylidene)nitramide]

“…DOD is a structural analogue of RDX, which was first isolated as a byproduct during the synthesis of RDX. Several researchers have reported on its synthesis, crystal structure, and characterization. − DOD exhibits a calculated ρ = 1700 kg/m 3 and Δ H f 0 = −9 2.9 kJ/mol at 298 K, with P CJ = 27.51 GPa and D v = 8.10 km/s …”

“…34−41 DOD exhibits a calculated ρ = 1700 kg/m 3 and ΔH f 0 = −9 2.9 kJ/mol at 298 K, with P CJ = 27.51 GPa and D v = 8.10 km/s. 34 Experimental techniques and modeling tools often help identify, characterize, and evaluate new materials, as well as predict their performance. Single-crystal X-ray diffractometry (SC-XRD) and Raman spectroscopy are two powerful techniques for material characterization because they are accurate, nondestructive, and require a few milligrams of sample.…”