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The environmental friendly energetic coordination compound Zn(DAT)2(Ac)2 ( 1) (Ac = acetic) was synthesized from 1,5-diaminotetrazole (DAT), and characterized by elemental analysis and FT-IR spectroscopy. The crystal structure was determined by X-ray single crystal diffraction. The crystallographic data showed that compound 1 belongs to the monoclinic system, space group Cc, with cell parameters: a = 17.595(5) Å, b = 7.3060(18) Å, c = 14.076(4) Å, β = 123.449(4)°, V = 1509.7(7) Å3, Z = 4, Dc = 1.688 g ·cm-3. In 1, the zinc cation is four-coordinated with two oxygen atoms from the two acetic carboxyl groups and two 4-nitrogen atoms of DAT molecules, and exhibits a distorted-tetrahedron configuration. Thermal decomposition mechanism was determined based on differential scanning calorimeter (DSC) and thermogravimetry-derivative thermogravimetry (TG-DTG) analysis. Kinetic parameters of the first exothermic process were studied by using Kissinger's method and Ozawa's method, respectively. The critical temperature of thermal explosion, entropy of activation (Δ S≠), enthalpy of activation (Δ H≠), and free energy of activation (Δ G≠) were calculated and obtained as 519.71 K, -144.04 J ·(K ·mol)-1, 152.20 kJ ·mol-1 and 224.99 kJ ·mol-1, respectively. The constant-volume energy of combustion (9.78 MJ ·kg-1) was measured by oxygen bomb calorimetry, which was equal to that of RDX. In the end, the sensitivities properties were also determined with standard method. [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]

Through a one-pot reaction of NiCO3 ·2Ni(OH)2 ·H2O, aminourea hydrochloride (SCZ ·HCl) and 2,4,6-trinitroresorcinol (TNR), a halogen-free and lead-free chelating energetic material (CEM) [Ni(SCZ)3]TNR was synthesized. We confirmed the structure of [Ni(SCZ)3]TNR by infrared spectroscopy, X-ray diffraction, and elemental analysis. The complex is triclinic with P $\bar{1}$(2)/ n space group. Cell parameters are: a = 1.04008(17) nm, b = 1.3719(2) nm, c = 1.4897(2) nm, V = 2.0337(6) nm3, Z = 4. The central nickel atom is six-coordinate with three oxygen atoms of carbonyl groups and three terminal nitrogen atoms of the hydrazine groups from three SCZs to form a distorted octahedron. Differential scanning calorimetry and analysis applied to assess the thermal decomposition behavior. The DSC curve with a linear heating rate of 10 °C ·min-1 shows that [Ni(SCZ)3]TNR is thermally stable with one exothermic peak temperatures of 78.8 °C and two exothermic peak temperatures of 216.8 °C and 308.1 °C. The kinetic parameters were obtained by non-isothermal reaction kinetics. The equation can be expressed as ln k = 24.49-243.3 × 103/ RT. Moreover, the values of the critical temperature of thermal explosion, Δ S≠, Δ H≠, Δ G≠, and the enthalpies of formation were obtained as 206.5 °C, -145.543 J ·mol-1 ·K-1, 237.18 kJ ·mol-1, 305.84 kJ ·mol-1, and -2.65 MJ ·kg-1, respectively. [ABSTRACT FROM AUTHOR]

The heptacoordinate transition metal coordination compound [Cd(SCZ)3(H2O)](PA)2 ·3H2O ( 1) with the ligand semicarbazide (SCZ) and the counteranion picrate (PA) was synthesized and characterized by elemental analysis and FTIR spectroscopy. Single-crystal X-ray diffraction analysis revealed that 1 crystallizes in the monoclinic space group P21/ c. The Cd2+ ion is heptacoordinated by three SCZ groups and a water molecule. SCZ presents typical bidentate coordination modes. The thermal decomposition mechanism of 1 was studied by differential scanning calorimetry (DSC), which revealed that complex 1 exhibits three small endothermic and two large exothermic processes. The non-isothermal kinetics parameters were calculated by the Kissinger's method and Ozawa-Doyle's method, respectively. The heat of combustion was measured by oxygen bomb calorimetry. The enthalpy of formation, the critical temperature of thermal explosion, the entropy of activation (Δ S≠), the enthalpy of activation (Δ H≠), and the free energy of activation (Δ G≠) were also calculated. Sensitivity tests revealed that 1 is insensitive to mechanical stimuli. [ABSTRACT FROM AUTHOR]

Two heterocyclic-based energetic ionic salts were synthesized from 4-amino-3-hydrazino-5-mercapto-1, 2,4-triazole ( 1), which was used as proton bases reacting with nitric or perchloric acid. They were characterized by elemental analysis, IR spectroscopy, and single-crystal X-ray diffraction. In addition, their combustion heats were measured by oxygen bomb calorimetry and their heats of formation were predicted based on the combustion heats data. The non-isothermal kinetics parameters were calculated by Kissinger's method and Ozawa-Doyle's method, respectively. The critical temperature of thermal explosion and the thermodynamic parameters were also obtained by DSC results. The energetic properties and thermal analyses confirmed that the two salts maybe have potential application in the field of energetic materials. [ABSTRACT FROM AUTHOR]

The green nitrogen-rich coordination compound Zn3(ATZ)6(N3)6 ( 1) (ATZ = 4-amino-1,2,4-triazole) was prepared and characterized by elemental analysis, IR spectroscopy, DSC and TG/DTG analyses. Its crystal structure was determined through X-ray single crystal diffraction at 153(2) K. The crystal belongs to the monoclinic P21/ n space group with crystal parameters of the unit cell dimensions: a = 0.9187(3) nm, b = 1.4109(4) nm, c = 1.3395(4) nm, β = 92.593(4)°, V = 1.7345(8) nm3, Z = 4, Dc = 1.824 g ·cm-3. The kinetic parameters of the first exothermic process of 1 were studied by the Kissinger's method and Ozawa-Doyle's method. Sensitivity tests revealed that 1 is insensitive to mechanical stimuli. [ABSTRACT FROM AUTHOR]

Two energetic ionic salts DATr ·NTO ( 2) and DATr ·TNR ( 3) of 3,4-diamino-1,2,4-triazole (DATr) ( 1) were synthesized by reaction of 3,4-diamino-1,2,4-triazole with either 3-nitro-1,2,4-triazole-5-one (NTO) or 2,4,6-trinitro-resorcinol (TNR) in aqueous solution. Their structures were characterized by FT IR spectroscopy (FT-IR) and X-ray single-crystal diffraction analysis. Their molecular structure and crystal structure were determined. They belong to the monoclinic crystal system, space group P21/ c. The crystal density is 1.693 g ·cm-3 and 1.738 g ·cm-3, respectively. The thermal decomposition characteristics of the title compounds were investigated using differential scanning calorimetry (DSC) and thermogravimetry/differential thermogravimetry (TG/DTG) technologies. Furthermore, the sensitivity properties were determined by standard methods. [ABSTRACT FROM AUTHOR]

The intriguing multi-ligand compound [Cu(IMI)4Cl]Cl ( 1) with the ligand imidazole (IMI) was synthesized and characterized by elemental analysis and FT-IR spectroscopy. The crystal structure was determined by X-ray single crystal diffraction and the crystallographic data showed that the compound belongs to the monoclinic P21/ n space group [ α = 8.847(2) Å, b = 13.210(3) Å, c = 13.870(3) Å, and β = 90.164(3)°]. Furthermore, the CuII ion is five-coordinated by four nitrogen atoms from four imidazole ligands and a chlorine atom. The thermal decomposition mechanism was determined based on differential scanning calorimetry (DSC) and thermogravimetric (TG-DTG) analysis. The non-isothermal kinetics parameters were calculated by the Kissinger's method and Ozawa's method, respectively. The energy of combustion, enthalpy of formation, critical temperature of thermal explosion, entropy of activation (Δ S≠), enthalpy of activation (Δ H≠), and free energy of activation (Δ G≠) were measured and calculated. [ABSTRACT FROM AUTHOR]