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

被引：22
|
作者：
Yi, Jian-Hua [1 ]
Zhao, Feng-Qi [1 ]
Ren, Ying-Hui [2 ]
Xu, Si-Yu [1 ]
Ma, Hai-Xia [2 ]
Hu, Rong-Zu [1 ]
机构：
[1] Xian Modern Chem Res Inst, Xian 710065, Peoples R China
[2] NW Univ Xian, Sch Chem Engn, Xian 710069, Peoples R China
来源：
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY | 2010年 / 100卷 / 02期
基金：
中国国家自然科学基金;
关键词：
Hydrazine 3-nitro-1,2,4-triazol-5-one (HNTO); Quantum chemical calculation; Thermal decomposition mechanism; CRYSTAL-STRUCTURE; ENERGETIC COMPOUNDS; MOLECULAR-STRUCTURE; REACTION-KINETICS; THERMOLYSIS; SALTS; NTO;
D O I：
10.1007/s10973-009-0416-6
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
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.
引用
收藏
页码：623 / 627
页数：5
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