TY - JOUR ID - 34771 TI - A DFT Investigation on The Reaction of tetrazolo [1,5-b][1,2,4]triazine with 1,5-diaminotetrazole and glyoxal in Different Temperatures JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Faraji, Rahim AU - Moeinian, Shahab AU - Fathahiyan, Leila AU - Godarzi, Maryam AU - Nasrolah Kalantari, Ashkan AD - Expert of Medical Engineering Reasearch Group, Standard Reasearch Institue. AD - Department of Chemical engineering. Central Tehran Branch Islamic Azad University Tehran Iran. AD - Islamic Azad University Electronic Campus (IAUEC). Central Tehran Branch Islamic Azad University Tehran Y1 - 2019 PY - 2019 VL - 6 IS - 2 SP - 133 EP - 142 KW - tetrazolo [1,5-b][1,2,4]triazine , Density Functional Theory KW - 1 KW - 5-diaminotetrazole KW - glyoxal KW - Thermodynamic parameters DO - 10.22034/ijnc.2019.34771 N2 - 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. UR - https://www.ijnc.ir/article_34771.html L1 - https://www.ijnc.ir/article_34771_af1094aa6bcf40bfa52ad3799ef011b7.pdf ER -