n (n = 1-6). The heats of formation (HOFs) were calculated by isodesmic reactions, and the detonation properties were evaluated using the Kamlet-Jacobs equations. The bond dissociation energies were also analyzed to investigate the thermal stability and sensitivity of the compounds. The results show that all of the derivatives have high positive HOFs, compound G has the highest theoretical density, and compound F1 has the highest detonation velocity and detonation pressure. Considering both the detonation properties and thermal stabilities, compounds D1 and D4 (3 nitro substituents), E1-E6 (4 nitro substituents), and G (6 nitro substituents) can be regarded as potential candidates for high-energy density materials.
A series of energetic salts based on 1,2-dinitroguanidine were successfully synthesised and fully characterised using 1H NMR, 13C NMR, and IR spectroscopy, mass spectrometry, elemental analysis, and differential scanning calorimetry. The results show that all the salts possess higher detonation properties (detonation pressures and velocities ranging from 24.8 to 30.3 GPa and 7665 to 8422 m s–1, respectively) than those of trinitrotolouene (TNT, 2,4,6-trinitromethylbenzene). The thermal stability and thermal kinetic parameters were also investigated to give a better understanding of the physical and chemical properties of these energetic salts.
A novel nitrogen-rich energetic compound 4-amino-1,2,4-triazole dinitroguanidine salt (4-ATDNG) was synthesized and fully characterized. Its crystal, thermal behaviour, and detonation properties were investigated by X-ray diffraction, thermogravimetry-derivative thermogravimetry-differential scanning calorimetry (TG-DTG-DSC) coupling system, and the Kamlet-Jacobs equation. In view of the obtained values such as the critical temperature of thermal explosion (T b , 186.368C), entropy of activation (DS 6 ¼ , 60.22 J mol À1 k À1 ), enthalpy of activation (DH 6 ¼ , 143.24 kJ mol À1 ), free energy of activation (DG 6 ¼ , 116.34 kJ mol À1 ), detonation pressure (P, 29.78 GPa), detonation velocity (V, 8.28 km s À1 ), and impact sensitivity (h 50 ¼ 135 cm), it is proposed that 4-ATDNG possesses excellent thermal stability and has the potential to be a useful energetic material in the future.
Density functional theory (DFT) calculations at the B3LYP/6-31G(d,p) theoretical level were performed for two novel explosives (compounds B and C) based on the guanidine-fused bicyclic skeleton C 4 N 6 H 8 (A). The heats of formation (HOFs) were calculated via isodesmic reaction. The detonation properties were evaluated by using the Kamlet-Jacobs equations. The bond dissociation energies (BDEs) for the thermolysis initiation bond were also analyzed to investigate the thermal stability. The results show that the compounds have high positive HOF values (B, 1064.68 kJ·mol , 46.44 GPa and 59.91 Gpa, respectively) and meet the basic stability requirement. Additionally, feasible synthetic routes of the these high energy density compounds (HEDCs) were also proposed via retrosynthetic analysis.
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