Thermal decomposition mechanism and quantum chemical investigation of hydrazine 3-nitro-1,2,4-triazol-5-one (HNTO)

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...

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Bibliographic Details
Published in:Journal of thermal analysis and calorimetry 2010-05, Vol.100 (2), p.623-627
Main Authors: Yi, Jian-Hua, Zhao, Feng-Qi, Ren, Ying-Hui, Xu, Si-Yu, Ma, Hai-Xia, Hu, Rong-Zu
Format: Article
Language:English
Subjects:
Analytical Chemistry
Applied sciences
Bonding strength
Breaking
Calorimetry
Chemical industry and chemicals
Chemistry
Chemistry and Materials Science
Decomposition reactions
Exact sciences and technology
Hydrazines
Industrial chemicals
Infrared spectroscopy
Inorganic Chemistry
Mathematical analysis
Measurement Science and Instrumentation
Physical Chemistry
Polymer Sciences
Powders, propellants, explosives
Pyrolysis
Quantum chemistry
Thermal decomposition
Thermogravimetry
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Summary: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. Scheme 1 Scheme of HNTO
ISSN:1388-6150
1588-2926
1572-8943
DOI:10.1007/s10973-009-0416-6