Synthesis and Comprehensive Characterization of Hydrated Alkaline Earth Metal Salts of 5-Amino-1H-tetrazole

Hydrated alkaline earth metal salts of 5-amino-1H-tetrazole (B) were synthesized by reaction of B with a suitable metal hydroxide in water. All compounds were fully characterized by analytical (elemental analysis and mass spectrometry) and spectroscopic (IR, Raman, H-1 and C-13 NMR) methods. Additionally, the crystal structures of the magnesium [1 center dot 4H(2)O: triclinic, P (1) over bar, a = 5.940(1) angstrom, b = 7.326(1) angstrom, c = 7.383(1) angstrom, a = 106.10(1)degrees, beta = 106.51(1)degrees, gamma = 111.85(1)degrees, V = 258.0(1) angstrom(3)], calcium [2 center dot 6H(2)O: monoclinic, P2(1)/m, a = 6.904(1) angstrom, b = 6.828(1) angstrom, c = 10.952(2) angstrom, beta = 94.50(2)degrees, V = 514.6(1) angstrom(3)], and strontium [3 center dot 6H(2)O: orthorhombic, Cmcm, a = 6.987(1) angstrom, b = 28.394(2) angstrom, c = 7.007(1) angstrom, V = 1390.3(2) angstrom(3)] were determined by low temperature X-ray diffraction. Additionally, the (gas phase) structure of the 5-amino-1H-tetrazole anion ([B](-)) was also studied by natural bond orbital (NBO) analysis [B3LYP/6-31+G(d,p)]. Lastly, standard tests were used to determine the sensitivity towards impact, friction, and electrostatic discharge of the compounds and the thermal stability was assessed by differential scanning calorimetry (DSC) analysis.