Journal
JOURNAL OF COORDINATION CHEMISTRY
Volume 70, Issue 13, Pages 2249-2260Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00958972.2017.1343474
Keywords
3,6-Bis(1H-1,2,3,4-tetrazol-5-ylamino)-1,2,4,5-tetrazine (BTATz); calcium salts; thermal behavior; thermodynamic properties; thermal safety
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Funding
- National Natural Science Foundation of China [21673179]
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We synthesized two calcium salts of 3,6-bis(1H-1,2,3,4-tetrazol-5-yl-amino)-1,2,4,5-tetrazine (BTATz): [Ca-2(BTATz)(2)(H2O)(8)center dot 6H(2)O] (1) and Ca(BTATz)(phen)(H2O)(5)4H(2)O (2). Complexes 1 and 2 were characterized by elemental analysis, Fourier transform infrared spectrometry, and single-crystal X-ray diffraction. Structural analysis revealed that Ca(II) was present in different coordination structures in the two complexes. Complex 1 exhibited a symmetric octahedral coordination that included three nitrogens and five water molecules. Complex 2 formed an asymmetric seven-coordinate structure with calcium connected to nitrogen in BTATz and to oxygens. The thermal behaviors of 1 and 2 were characterized via differential scanning calorimetry and thermogravimetry-differential thermal gravimetry. The peak thermal decomposition temperatures of 1 and 2 was 557.39 and 573.86K, respectively. The kinetic equations of the main exothermic decomposition reaction were also derived. Moreover, the thermal safety of the complexes was evaluated by calculating some important thermodynamic parameters, such as self-accelerated decomposition temperature, thermal ignition temperature, and critical temperature of thermal explosion. Results indicated that both complexes exhibit good potential as a propellant component.
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