Rahim Faraji - Expert of Medical Engineering Reasearch Group, Standard Reasearch Institue.
Shahab Moeinian - Expert of Medical Engineering Reasearch Group, Standard Reasearch Institue.
Leila Fathahiyan - Department of Chemical engineering. Central Tehran Branch Islamic Azad University Tehran Iran.
Maryam Godarzi - Islamic Azad University Electronic Campus (IAUEC). Central Tehran Branch Islamic Azad University Tehran

In this article, synthesis of the explosive synthesis of tetrazolo [1,5-b][1,2,4]triazine from the reaction of 1,5-diaminotetrazole with glyoxal  in different conditions of temperature, with density functional theory method were studied. For this purpose, at first the material contained in the both sides of reaction were geometrically optimized, then the calculation of the thermodynamic parameters performed on all of them. The amount of ∆H, ∆S and ∆G of this reaction at different temperatures in form of sum of parameters discrepancy in the products than reactants is obtained. And finally, the best temperature for the synthesis of explosive according to the obtained thermodynamic parameters were evaluated.

tetrazolo [1,5-b][1,2,4]triazine , Density Functional Theory, 1, 5-diaminotetrazole, glyoxal, Thermodynamic parameters