Thermal Decomposition Mechanisms of 1H-1,2,4-Triazole Derivatives: Theoretical Study

机译：1H-1,2,4-三唑衍生物的热分解机制：理论研究

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In the present work, T_(DSC) of 1Htri, 1Htri-CH_3 and 1Htri-NH_2 were determined by using SC-DSC and Molecular orbital calculations (MO) was used to clarify thermal decomposition mechanism and stability criteria of pathway of 1Htri, 1Htri-CH_3 and 1Htri-NH_2 were d. T_(DSC) of 1Htri, 1Htri-CH_3 and 1Htri-NH_2 were determined from the lower ΔEa of thermal decomposition pathway model as proton transfer combine with cleavage bond. The determined T_(DSC) were 297°C of 1Htri, 114°C of 1Hti-CH_3 and 289°C of 1Htri-NH_2. There results were corresponded with the measured T_(DSC) as were 338°C of 1Htri, 172°C of 1Hti-CH_3 and 293°C of 1Htri-NH_2, respectively. The results reveal that our approach thermal decomposition pathway model as combination of proton transfer and cleavage bonds of 1Htri, 1Htri-CH_3 and 1Htri-NH_2 cab be possible to expand and control the application of these compounds.

机译：在本作研究中，通过使用SC-DSC和分子轨道计算（MO）测定1HTRI，1HTRI-CH_3和1HTRI-NH_2的T_（DSC）来阐明1HTRI途径的热分解机制和稳定性标准ch_3和1htri-nh_2是d。当质子转移与切割键合结合时，从热分解途径模型的下ΔEa确定了1HTRI，1HTRI-CH_3和1HTRI-NH_2的T_（DSC）。确定的T_（DSC）为297℃，含量为1HTRI，114℃，1HTI-CH_3和289℃的1HTRI-NH_2。结果与测量的T_（DSC）相对应为338℃的1HTRI，172℃，1HTI-CH_3和293℃的1HTRI-NH_2。结果表明，我们的方法热分解途径模型作为质子转移和1HTRI，1HTRI-CH_3和1HTRI-NH_2驾驶室的组合可以扩展和控制这些化合物的应用。

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《Aunual Mary Kay O Connor Process Safety Center International Symposium》|2016年|1(CD-ROM)|共26页
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Wasana Kowhakul; Daisuke Inoue; Yuki Nakagawa; Hiroshi Masamoto; Mikiji Shigematsu;
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中图分类 X93-53;
关键词
1H-1; 2; 4-triazole; 3-amino-1; 2; 4-triazole; 3-methyl-1H-1; 2; 4-triazole; Thermal decomposition; Molecular orbital calculation;

机译：1H-1;2;4-三唑;3-氨基-1;2;4-三唑;3-甲基-1H-1;2;4-三唑;热分解;分子轨道计算;

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Thermal Decomposition Mechanisms of 1H-1,2,4-Triazole Derivatives: Theoretical Study

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