化学
Crystal Structure and Thermal Behavior of a Novel Cocrystal Consisting of 3,3?-Dinitrimino-5,5?-Bis(1H-1,2,4-triazole),H_2O and (CH_3)_2SO
2016-04-15
A typical nitroimine bistriazole(DNABT) was synthesized with high yield(90.4%) by nitration reaction from DABT in HNO_3 and NH_4NO_3. Furthermore, a novel cocrystal(1) consisting of DNABT, H_2O and DMSO in a 1:2:2 molar ratio was analysized on the crystal structure. Cocrystal 1 crystallizes in the triclinic system, space group P1 with a = 6.3124(18), b = 8.233(2), c = 9.775(3) ?, β = 98.326(4)°, V = 481.59(74) ?~3, Z = 2, D_c = 1.55 g/cm~3, F(000) = 234, μ = 0.337 mm~(-1), S = 1.078, the final R = 0.0609 and w R = 0.2743. Additionally, the crystal structure is built up by four strong and seven weak hydrogen bonds. And the hydrogen bond network contributes to the stability of DNABT molecule. Typical TGA and DSC curves indicate the cocrystal 1 includes one endothermic and one exothermic decomposition processes, and the peak temperature at each process is 164.0 and 245.0 ℃. The nonisothermal decomposition kinetics analysis was performed by means of the Kissinger and Ozawa methods. The apparent activation energy(E_a) and pre-exponential factor(A) of the two decompositions are 96.0 kJ·mol~(-1), 108.1 s~(-1) and 215.8 kJ·mol~(-1), 1018.9 s~(-1), respectively.
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结构化学
2016年04期
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