Modern Organic Chemistry Research

Download PDF (531.7 KB) PP. 105 - 111 Pub. Date: August 3, 2017

DOI: 10.22606/mocr.2017.23003

• Ayşegül Gümüş
  Yuzuncu Yil University, Faculty of Science, Department of Chemistry, 65080, Van, Turkey
• Rıdvan Uygur
  
  Yuzuncu Yil University, Faculty of Science, Department of Chemistry, 65080, Van, Turkey
• Selçuk Gümüş^*
  
  Yuzuncu Yil University, Faculty of Science, Department of Chemistry, 65080, Van, Turkey

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.

DHT, DIAT, DAAT, decomposition, transition states

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