In this article, synthesis of the á,2,4,6-tetranitrotoluene from the reaction of 2,4,6-trinitrotoluene (TNT) with Fluorotrinitromethane 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, and 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.
Keywords: DFT method, synthesis, 2,4,6-trinitrotoluene (TNT), Fluorotrinitromethane
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