Search

The development of energetic materials is still facing challenges due to the inherent contradiction between energy and sensitivity. Two new nitrogen-rich energetic salts of 3,4,5-1H-trinitropyrazole (HTNP) were synthesized. They are fully characterized by X-ray diffraction, NMR, MS and IR spectroscopy. The DSC and BAM tests were carried out as well. These TNP salts show high thermostability and high positive heat of formation. Their detonation performances were calculated by the EXPLO5 program. Most noteworthy is that DATr salt exhibits superior sensitivity and detonation performance comparable to secondary explosive RDX, making it promising for use as a new-generation green energetic material. [ABSTRACT FROM AUTHOR]

A novel oxygen‐containing dimethoxycarbonyl diaminobistetrazole (1) was synthesized via a facile strategy. The sodium salt (2) based on this ligand was prepared and these two compounds were fully characterized by using elemental analysis, IR and mass spectrometry and single‐crystal X‐ray diffraction. Their density, heats of formation, thermal stability and sensitivity, as well as the energetic properties from EXPLO5 code were investigated. These newly synthesized compounds possess high positive heats of formation and detonation heats. Compound 1 exhibits good detonation performance and acceptable stability, and might be a potential eco‐friendly alternative of lead azide. The present study contributes to the development of tetrazole derivatives as new energetic materials. [ABSTRACT FROM AUTHOR]

In this paper, we will describe the chlorogenation of pyrrole-based on di(pyridyl)pyrrolide ligand and the synthesis of their ruthenium carbonyl complexes. The ligand L3− is capable of bonding flexibility and displays versatile coordination modes. The treatment of 2-(5-(pyridin-2-yl)-1H-pyrrol-2-yl)pyridine (HL1) and PhICl 2 as halogenation reagent generated monochloro-pyrrole HL2, dichloro-pyrrole HL3 and penta-chloro L4. The reaction of HL3 with [Ru(CO) 2 Cl 2 ] n gave diruthenium(I) complex [Ru 2 (μ-κ 2 N,N′:κ 1 N″-L3) 2 (CO) 4 ] (1) and monoruthenium(II) complex [Ru(κ 3 N,N′,N‴-L3)(κ 2 N,N′-L3)(CO)] (2). All these newly synthesized compounds were fully characterized by 1H NMR, IR, UV–Vis spectra, elemental analyses and X-ray diffraction study. The structural analysis shows that dichloro-pyrrole L3− acts as chelating and bridging ligand to coordinate two ruthenium atoms in 1 , and acts as bidentated and tridentated ligand in 2. [ABSTRACT FROM AUTHOR]

A series of nitrogen-rich energetic salts of 1,1′-dinitramino-5,5′-bistetrazolate (DNABT) guanidinium ( 1), aminoguanidinium ( 2), diaminoguanidinium ( 3), triaminoguanidinium ( 4), diaminouronium ( 5), 3,4-diamino-1,2,4-triazolium ( 6), and ethylenediammonium ( 7) was synthesized by a metathesis strategy and characterized by elemental analysis, mass spectrometry, and IR spectroscopy as well as single-crystal X-ray diffraction and differential scanning calorimetry (DSC). The natural bond orbitals (NBOs) and electrostatic potentials (ESPs) were further computed for a better understanding of the structures of the DNABT molecule. The heats of formation were calculated based on the Born-Haber energy cycle. The detonation parameters were evaluated by using the EXPLO5 program, and the sensitivities were measured according to BAM standers. These new salts exhibit highly positive heats of formation (407.0-1377.9 kJ mol−1) and good thermal stabilities (180-211 °C). Most of these compounds possess detonation velocities comparable to RDX and acceptable detonation pressures. The high volumes of explosion gases of the salts 3 and 4 (921 and 933 L kg−1, respectively) further support their power as explosives. The enhancing performances, the fact of being free of metals, and the more moderate sensitivities than K2DNABT, suggest that the salts 4 ( D=8851 m s−1, P=29.0 GPa), 5 ( D=9053 m s−1, P=32.3 GPa), and 6 ( D=8835 m s−1, P=30.2 GPa) might be potential environmentally friendly energetic materials. [ABSTRACT FROM AUTHOR]

Magnesium azotetrazole-1,1'-dioxide (1) was first prepared and intensively characterized by single-crystal X-ray diffraction, IR spectroscopy, mass spectrometry, elemental analysis, and DSC measurements. The heat of formation was calculated using the atomization energy method based on quantum chemistry and the heat of detonation was also predicted. The NBO analysis was performed for inspecting charge distributions. The sensitivities towards impact and friction were tested using the BAM standard. The high detonation performance (5289 kJ·kg-1), good thermal stabilities (245.5 °C) and excellent insensitivity (39.2 J and >360 N) as well as clean decomposition products supports it of great interest as a promising candidate of green insensitive energetic materials. [ABSTRACT FROM AUTHOR]

A reticular 3D energetic metal-organic framework, sodium 1,1′-dinitramino-5,5′-bistetrazolate was first synthesized and fully characterized by crystal X-ray diffraction, elemental analysis, mass spectrometry, IR spectroscopy, differential scanning calorimetry (DSC) and sensitivity test. It shows a density of 1.892 g·cm −3 , a positive oxygen balance and a high decomposition temperature of 250 °C. The promising energetic properties were also investigated by using theoretical calculation methods. Its calculated heat of formation (529.5 kJ·mol −1 ) combined with impressive heat of detonation (5080 kJ·kg −1 ), good thermal stabilities and clean detonation products make it a competitive replacement as a green energetic material. [ABSTRACT FROM AUTHOR]

An energetic complex, [Cd2(μ-Cl)4Cl2(DATr)2]n(1) (DATr = 3,4-diamino-1,2,4-triazole), was synthesized from DATr·HCl and cadmium(II) chloride. The product was characterized by Fourier transform infrared spectroscopy analysis, elemental analysis, X-ray diffraction analysis, and differential scanning calorimeter (DSC) analysis. The central cadmium(II) ions in1are six-coordinate twisted octahedral structures, which are made up of 1D chains linked by bridging chlorides. The results of the DSC analysis suggest the temperature of decomposition to be above 503.15 K. Furthermore, the kinetic properties of decomposition are studied by Kissinger’s and Ozawa–Doyle’s methods, and the calculated average activation is 166.5 kJ M−1, which means the complex is stable under normal conditions. In addition, the energy of combustion was measured by oxygen bomb calorimetry. The critical temperature of thermal explosion and parameters of thermodynamics of1were calculated. The periodic structure of1has been calculated based on the density functional theory. The theoretical results explain the electronic structure and thermal dynamic properties. A new 1D Cd complex based on 3,4-diamino-1,2,4-triazole was synthesized and structurally characterized. Its thermal stability, non-isothermal kinetics analysis, and theoretical calculation were studied, and energy of combustion was also measured. [ABSTRACT FROM AUTHOR]

• The NTAPDO 1 and NTAPMO 2 were synthesized by mild oxidation reactions and energetic salts (3–5) by neutralization reaction. • The structures of all the prepared compounds (1–5) were investigated using the single-crystal X-ray diffraction technique. • Thermal behaviors of title compounds were studied by DSC and TG methods. • All compounds possessed high positive HOFs and good sensitivities (impact and friction). The N-oxidation of 5-Nitroso-2,4,6-triaminopyrimidine leads to the successful synthesis of 5-Nitro-2,4,6 triaminopyrimidine-1,3-Dioxide (NTAPDO) 1 and 5-Nitro-2,4,6-triaminopyrimidine-1-oxide (NTAPMO) 2 by using mild oxidation reactions and the NTAPMO (2) based energetic salts (3–5) were prepared effectively by reacting 2 with the related acids following neutralization reaction. The single-crystal X-ray diffraction, differential scanning calorimetry (DSC), and thermal gravimetric analysis (TGA) techniques were applied to manifest the structures and thermal stability of compounds respectively. The compounds 1–5 exhibited high densities in the range of 1.76 -1.87 g.cm−3 and mechanically insensitive towards impact and friction. The heat of formation (HOF) of these compounds was found high positive between the ranges of 207.7 to 768.4 kJ.mol−1. The energetic salts 3, 4, and 5 demonstrated high detonation performance (velocity and pressure) and high volumes of explosion gasses (789.77, 733.85, and 730.61 L•kg−1, respectively). Hence, compounds 1–5 displayed good thermal stability, high positive HOFs, and good detonation performance as well as low sensitivity suggesting their potential to be used as energetic materials in the field of high-performance explosives. [ABSTRACT FROM AUTHOR]