No abstract

Ammonium‐dinitroguanidine (ADNQ) and 1,7‐diamino‐1,7‐dinitrimino‐2,4,6‐trinitro‐2,4,6‐triazaheptane (APX) have been synthesized in high yield and purity. Both compounds were characterized by multinuclear NMR (1H, 13C, 14N) and vibrational spectroscopy. The molecular structures were elucidated by single‐crystal X‐ray diffraction. ADNQ crystallizes in the monoclinic space group P21/c with a crystal density of ρ = 1.735 g·cm–3, APX in the orthorhombic space group Pbnc with a crystal density of ρ = 1.911 g·cm–3. ADNQ decomposes at 197 °C, APX at 174 °C. Impact (IS), friction (FS) and electrostatic discharge (ESD) sensitivities were determined experimentally for both compounds. (ADNQ: IS ≥ 10 J, FS ≥ 252 N and ESD ≥ 0.4 J, APX: IS ≥ 3 J, FS ≥ 80 N and ESD ≥ 0.1 J). Polymer bonded mixtures of APX with 5 % PVAA resin proved to be less sensitive towards mechanical stimuli (IS ≥ 5J, FS = 160 N). The detonation parameters (EXPLO5 code) were calculated using combined quantum chemical (CBS‐4M) methods and a chemical equilibrium calculation based on the steady‐state model of detonation: ADNQ (Vdet = 9066 m·s–1, pC–J = 332 kbar, Qv = –5193 kJ·kg–1), APX (Vdet = 9540 m·s–1, pC–J = 395 kbar, Qv = –5935 kJ·kg–1). The experimentally determined detonation velocity (fibre optic technique) agrees well with the theoretical values, indicating that APX shows better detonation performance than HMX (1,3,5,7‐Tetranitro‐1,3,5,7‐tetraazoctane).

Metal‐organic frameworks (MOFs) are nanoporous materials with a very large inner surface. Selected MOFs with a high potential for industrial application are investigated and characterized using X‐ray diffraction. During this process, impurities and defective batches can be detected at an early stage and the manufacturing processes could be refined or corrected accordingly. In addition, important information on the real structures of the products is obtained. It is thus possible to achieve the target structure and to tailor particle properties to the application profile.