Decomposition Mechanisms of Nitrogen Rich Pyrotechnics, DHT, DIAT and DAAT
作者: Ayşegül Gümüş Rıdvan Uygur Selçuk Gümüş
刊名: Modern Organic Chemistry Research, 2017, Vol.2 (3)
来源数据库: Isaac Scientific Publishing
关键词: DHTDIATDAATdecompositiontransition states
原始语种摘要: The decomposition mechanism of nitrogen rich, environmentally friendly (green) pyrotechnics DHT (3,6-di(hydrazino)-1,2,4,5-tetrazine), DIAT (3,6-diazido-1,2,4,5-tetrazine) and DAAT (3,3-Azobis (6-amino-1,2,4,5-tetrazine) were investigated theoretically at the level of MP2/6-31G(d,p) level. The reaction coordinates for the decomposition were drawn and energy profile was built for all three. The decomposition products of these pyrotechnics are mainly nitrogen gas together with small carbon containing fragments. The reactants, intermediates, products were computed to be minima at the potential energy surface, on the other hand, the transition states were located on saddle points on the corresponding reactions.
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  • tetrazine 四嗪
  • pyrotechnics 焰火制造术
  • decomposition 分解
  • transition 转移
  • DHT 离散哈特莱变换
  • nitrogen 
  • saddle 
  • corresponding 对应的
  • products 制品
  • level 水准