A novel compound [Mn(H2O)6](AMTZ)2(PA)2 (AMTZ = 4-amino-3,5-dimethyl-1,2,4-triazole and PA = Picrate) with Extensive hydrogen bonds: Synthesis, structure and thermal characters
Affiliations: State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, China
Note: [] Corresponding author: Prof. Dr. T.-L. Zhang, State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China. Tel.: +86 10 68913818; Fax: +86 10 68911202; E-mail: ztlbit@bit.edu.cn
Abstract: The title compound 1, [Mn(H2O)6](AMTZ)2(PA)2, contains 4-animo-3,5-dimethyl-1,2,4-triazole (AMTZ) and picrate (PA) and was characterized by elemental analysis, FT-IR spectroscopy and Single-Crystal X-ray diffraction. The space group of compound 1 is triclinic P-1(2), with a = 6.797(2) Å, b = 9.800(3) Å, c = 13.197(4) Å, α=,β=,γ=. The central Mn2+ is octahedral and surrounded by two kinds of centrosymmetric molecules, AMTZ and PA. The compound has an extended 3-D supramolecular structure due to water molecules coordinated though hydrogen bonds to the nitrogen and oxygen atoms and the offset face-to-face π ··· π packing. The differential scanning calorimetry (DSC) analysis shows that two exothermic processes take place at 341.4°C and 473.9°C. The kinetic parameter of the first exothermic process was studied using Kissinger's method and Ozawa's method. This provided the enthalpy of formation (−3337.7 kJ·mol−1), critical temperature of thermal explosion (588.79 K). The entropy of activation (ΔS≠), enthalpy of activation (ΔH≠), and free energy of activation (ΔG≠) were, respectively, −209.78 J·K−1·mol−1, 155.50 kJ·mol−1 and 267.75 kJ·mol−1. A flame sensitivity test showed that the 50% firing height (h50) was 20 cm.
