TY - JOUR ID - 32720 TI - The Synthesis of 5- picrylamino-1, 2, 3, 4-tetrazole (PAT) from the Reaction of 5-amino-1, 2, 3, 4-tetrazole with picryl chloride in Different Temperature Conditions, the DFT Method JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Hajizadeh, Neda AU - Saadat, Azade AD - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran Y1 - 2018 PY - 2018 VL - 5 IS - 2 SP - 48 EP - 55 KW - 5- picrylamino-1 KW - 4-tetrazole (PAT) KW - Synthesis KW - 5-amino-1 KW - 2 KW - 3 KW - 4-tetrazole KW - picryl chloride DO - 10.22034/ijnc.2018.32720 N2 -  In this article, synthesis of the explosive synthesis of 5- picrylamino-1, 2, 3, 4-tetrazole (PAT) from the reaction of 5-amino-1, 2, 3, 4-tetrazole with picryl chloride 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_32720.html L1 - https://www.ijnc.ir/article_32720_8e853fa4853c6abca2abe18153bfad3a.pdf ER -