Thermal decomposition mechanism and quantum chemical investigation of hydrazine 3-nitro-1,2,4-triazol-5-one (HNTO) |
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Authors: | Jian-Hua Yi Feng-Qi Zhao Ying-Hui Ren Si-Yu Xu Hai-Xia Ma Rong-Zu Hu |
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Institution: | (1) Xi’an Modern Chemistry Research Institute, Xi’an, 710065, China;(2) School of Chemical Engineering, Northwest University, Xi’an, 710069, China; |
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Abstract: | The thermal decomposition mechanism of hydrazine 3-nitro-1,2,4-triazol-5-one (HNTO) compound was studied by means of differential
scanning calorimetry (DSC), thermogravimetry and derivative thermogravimetry (TG-DTG), and the coupled simultaneous techniques
of in situ thermolysis cell with rapid scan Fourier transform infrared spectroscopy (in situ thermolysis/RSFTIR). The thermal
decomposition mechanism is proposed. The quantum chemical calculation on HNTO was carried out at B3LYP level with 6-31G+(d)
basis set. The results show that HNTO has two exothermic decomposition reaction stages: nitryl group break first away from
HNTO molecule, then hydrazine group break almost simultaneously away with carbonyl group, accompanying azole ring breaking
in the first stage, and the reciprocity of fragments generated from the decomposition reaction is appeared in the second one.
The C–N bond strength sequence in the pentabasic ring (shown in Scheme 1) can be obtained from the quantum chemical calculation as: C3–N4 > N2–C3 > N4–C5 > N1–C5. The weakest bond in NTO− is N7–C3. N11–N4 bond strength is almost equal to N4–C5. The theoretic calculation is in agreement with that of the thermal
decomposition experiment.
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