TY - JOUR ID - 32719 TI - The Synthesis of 2, 6 diamino- 3, 5-dinitropyridine from Direct Nitration Reaction of 2, 6 diamino pyridine in Different Temperature Conditions by Density Functional Theory JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Hajizadeh, Neda 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 - 40 EP - 47 KW - Explosives KW - ANPY KW - Synthesis KW - 2 KW - 6 diamino 3 KW - 5 – dinitro pyridine KW - nitration reaction DO - 10.22034/ijnc.2018.32719 N2 -  In this article, synthesis of the explosive 2, 6 (diamino) 3, 5 dinitro pyridine (ANPY) of the direct nitration reaction of 2, 6 diamino pyridine 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_32719.html L1 - https://www.ijnc.ir/article_32719_5b7b48b3390587794fb926500c00df25.pdf ER -