Potassium 5,5＇-azobis（1-nitraminotetrazolate）,（K2ABNAT）, a new green primary explosive, was synthesized via a safe and convenient synthetic procedure based on methylcarbazate and cyanogen azide. The compound was ...Potassium 5,5＇-azobis（1-nitraminotetrazolate）,（K2ABNAT）, a new green primary explosive, was synthesized via a safe and convenient synthetic procedure based on methylcarbazate and cyanogen azide. The compound was characterized by single-crystal X-ray diffraction, IR spectroscopy, Raman spectroscopy, multinuclear NMR spectroscopy, elemental analysis, and differential scanning calorimetry（DSC）. With the calculated（CBS-4M） heat of formation（617.0 kJ/mol） and the room temperature X-ray density（2.11 g/cm^3）, impressive values for the detonation parameters such as detonation velocity（8367 m/s） and pressure（31.5 GPa） were computed using the EXPLO5 program. The superior calculated energetic performance show it could serve as a green replacement for the widely used primary explosive,lead（II） azide, which contains toxic ingredient.展开更多
A series of 3-nitro-5-nitroimino-1,2,4-oxadiazole-based energetic salts were synthesized from 3-nitro-5-nitroimino-1,2,4-oxadiazole anion and nitrogen-rich cations. They were fully characterized by IR,elemental analys...A series of 3-nitro-5-nitroimino-1,2,4-oxadiazole-based energetic salts were synthesized from 3-nitro-5-nitroimino-1,2,4-oxadiazole anion and nitrogen-rich cations. They were fully characterized by IR,elemental analysis and NMR spectroscopy. The structure of triaminoguanidinium salt（1-e） was confirmed by single crystal X-ray diffraction. All salts showed good thermal stability with decomposed temperature ranging from 155 8C to 258 8C, and positive heats of formation from 226.0 k J/mol to554.1 k J/mol. Thus, the theoretic detonation pressure was predicted from 28.70 GPa to 37.60 GPa and velocities from 8526 m/s to 9354 m/s. Among them, guanidinium salt（1-c） exhibited both high decomposition temperature（258 8C） and detonation velocity（9319 m/s）.展开更多
Ab initio self-consistent field (SCF) and M0Der-Plesset correlationcorrection methods employing 6-31G^(**) basis set have been applied to the optimizations ofnitroamine dimers. The binding energies have been corrected...Ab initio self-consistent field (SCF) and M0Der-Plesset correlationcorrection methods employing 6-31G^(**) basis set have been applied to the optimizations ofnitroamine dimers. The binding energies have been corrected for the basis set superposition error(BSSE) and the zero-point energy. Three optimized dimers have been obtained. The BSSE correctedbinding energy of the most stable dimer is predicted to be - 31.85 kJ/mol at the MP4/6-31G^(**)//MP2/6-31G^(**) level. The energy barriers of the Walden conversion for - NH_2 group are 19.7kJ/mol and 18.3 kJ/mol for monomer and the most stable dimer, respectively. The molecularinteraction makes the internal rotation around N_1 - N_2 even more difficult. The thermodynamicproperties of nitroamine and its dimers at different temperatures have been calculated on the basisof vibrational analyses. The change of the Gibbs free energy for the aggregation from monomer to themost stable dimer at standard pressure and 298.2 K is predicted to be 14.05 kJ/mol.展开更多
基金the National Natural Science Foundation of China (No. 21373157)
文摘Potassium 5,5＇-azobis（1-nitraminotetrazolate）,（K2ABNAT）, a new green primary explosive, was synthesized via a safe and convenient synthetic procedure based on methylcarbazate and cyanogen azide. The compound was characterized by single-crystal X-ray diffraction, IR spectroscopy, Raman spectroscopy, multinuclear NMR spectroscopy, elemental analysis, and differential scanning calorimetry（DSC）. With the calculated（CBS-4M） heat of formation（617.0 kJ/mol） and the room temperature X-ray density（2.11 g/cm^3）, impressive values for the detonation parameters such as detonation velocity（8367 m/s） and pressure（31.5 GPa） were computed using the EXPLO5 program. The superior calculated energetic performance show it could serve as a green replacement for the widely used primary explosive,lead（II） azide, which contains toxic ingredient.
基金financial support from the National Natural Science Foundation of China(Nos.21372027 and 21172203)
文摘A series of 3-nitro-5-nitroimino-1,2,4-oxadiazole-based energetic salts were synthesized from 3-nitro-5-nitroimino-1,2,4-oxadiazole anion and nitrogen-rich cations. They were fully characterized by IR,elemental analysis and NMR spectroscopy. The structure of triaminoguanidinium salt（1-e） was confirmed by single crystal X-ray diffraction. All salts showed good thermal stability with decomposed temperature ranging from 155 8C to 258 8C, and positive heats of formation from 226.0 k J/mol to554.1 k J/mol. Thus, the theoretic detonation pressure was predicted from 28.70 GPa to 37.60 GPa and velocities from 8526 m/s to 9354 m/s. Among them, guanidinium salt（1-c） exhibited both high decomposition temperature（258 8C） and detonation velocity（9319 m/s）.
文摘Ab initio self-consistent field (SCF) and M0Der-Plesset correlationcorrection methods employing 6-31G^(**) basis set have been applied to the optimizations ofnitroamine dimers. The binding energies have been corrected for the basis set superposition error(BSSE) and the zero-point energy. Three optimized dimers have been obtained. The BSSE correctedbinding energy of the most stable dimer is predicted to be - 31.85 kJ/mol at the MP4/6-31G^(**)//MP2/6-31G^(**) level. The energy barriers of the Walden conversion for - NH_2 group are 19.7kJ/mol and 18.3 kJ/mol for monomer and the most stable dimer, respectively. The molecularinteraction makes the internal rotation around N_1 - N_2 even more difficult. The thermodynamicproperties of nitroamine and its dimers at different temperatures have been calculated on the basisof vibrational analyses. The change of the Gibbs free energy for the aggregation from monomer to themost stable dimer at standard pressure and 298.2 K is predicted to be 14.05 kJ/mol.
