Nitroamine

Abstract: Two energetic compounds, 4,8-dinitraminodifurazano[3,4-b,e]pyrazine (1) and its potassium-based energetic metal–organic framework (E-MOF) (2), were prepared, and their crystal structures were confirmed by single-crystal X-ray diffraction analysis. Compound 1 cocrystallizes with water molecules and shows a three-dimensional (3D) sandwich-like supramolecular structure, which is rare in the known energetic organic compounds. Compound 2 has a pillared layered structure with a pcu topology. The layered structure in the 3D framework featuring sql topology was constructed from inorganic chains {K2O} and nitroamine groups. The crystal density of 2 is up to 2.114 g cm–3. This potassium-based E-MOF shows high thermal stability, high detonation velocity, and high impact and friction sensitivities, which make it a potential high-performing primary explosive.

Abstract: ROBERTA P. SAXON and MEGUMU YOSHIMINE. Can. J . Chem. 70, 572 (1992). Calculations designed to characterize the transition state and determine the barrier height for rearrangement of nitromethane to methyl nitrite are reported. Structures of CH,NO,, C H 3 0 N 0 , dissociation products, CH3 + NOz and CH,O + NO, and the transition state for nitro-nitrite rearrangement have been optimized at the MCSCF/4-31G level. The geometry of the transition state may be approximately described as separated CH3 and NO, species with extremely long C-N and C 4 bond lengths, 3.396 and 3.654 A, respectively. Energies have been obtained by large-scale multireference singleand double-excitation CI calculations (6-3 lG:+ basis). The transition state is calculated to lie 56.7 kcal/mol above nitromethane (with zero-point energy). A C-N bond dissociation energy of 51.7 kcal/mol is obtained. Results are compared with the infrared multiphoton dissociation experiment of Wodtke, Hintsa, and Lee.