In this article, synthesis of 1-(4-nitrophenyl)-1H-tetrazole from the reaction of 4- (dihydroxyamino) benzonitrile with Sodium azide 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.
Keywords: 1-(4-nitrophenyl)-1H-tetrazole, synthesis , 4- (dihydroxyamino) benzonitrile , Sodium azide
Niko Fischer, Konstantin Karaghiosoff, Thomas M. Klapötke and Jörg Stierstorfer, “New Energetic Materials featuring Tetrazoles and Nitramines – Synthesis, Characterization and Properties”. Zeitschrift für anorganische und allgemeine Chemie 636 , 735–749, 2010.
J. P. Agrawal,V. K. Bapat, R. R. Mahajan, Mehilal and P. S. Makashir, ‘AComparative Study of Thermal and Explosive Behaviour of 5- Picrylamino-1,2,3,4-Tetrazole (PAT) and 5,5_-Styphnylamino-1,2,3,4-tetrazole (SAT)’, InternationalWork-Shop on Unsteady Combustion and Interior Ballistics, St. Petersburg, Russia , 199 , 25–30, 2000.
Nicholas Piekiel and Michael R. Zachariah. “Decomposition of Aminotetrazole Based Energetic Materials under High Heating Rate Conditions”. J. Phys. Chem. A , 116 , 1519–1526, 2012.