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
Journal Title: International Journal of new Chemistry - Year 2018, Vol 5, Issue 2
Abstract
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.
Authors and Affiliations
Neda Hajizadeh; Azade Saadat
Keywords
Related Articles
- EP ID EP46203
- DOI -
- Views 246
- Downloads 0
Computational Computation of the Efferene Structure on the Para phenylene diamine
In this study, the effect of fullerene electron mobility on the composition of paraphenylenediamine and stability was studied. Using quantum chemistry calculations, the first combination of paraffenylenediamine in a sing...
The Energetic, Check of Derived Boron Nitride Nano- cage with (HMX) in Different Conditions of Temperature by Density Functional Theory Method
In this study the synthesis of the derivative of boron nitride nano- cages with energetic material (HMX) in different conditions of temperature, density functional theory methods were studied. For this purpose, the mater...
Biofertilizer production from gas refinery wastewater
In this study the wastewater treatment of a gas refinery was investigated by using an aerobic trickle bed filter bioreactor. Using a methanothrophic bacterium was the only difference of this experiment from the common ae...
Synthesis, Characterization, and Application of Zr,Ce-TiO2/SiO2 Nanocomposite Thin Film as Visible-light Active Photocatalyst
A novel Zr,Ce-TiO2/SiO2 nanocomposite thin film was successfully prepared with various amounts of Zr4+ and Ce4+ as codopant ions for self-cleaning applications. A thin film was coated on a tile substrate by dip-coating a...
Computational study of structures and electronic properties of the Catapres on nano structure of fullerene with calculations method
In this report, using computational methods of quantum mechanical the study of structural, electronic and orbitals properties of Catapres on nanostructured fullerenes using software Gaussian 98 is done. At the first...