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

Document Type: Research Paper

Authors

Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran

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.

Keywords

References

[1] R. Kavlock; K. Boekelheide; R. Chapin; M. Cunningham; E. Faustman; P. Foster; M. Golub; P. Williams and T. Zacharewski; Reprod Toxicol, 16, 453, (2002).

[2] M. R. Jalali Sarvestani, R. Ahmadi, Int. J. New. Chem., 4, 400-408, (2018).

[3] J. K.Sears and J. R. Darby; the Technology of Plasticizers; John Wiley & Sons, New York, (1982).

[4] R. Kavlock, K. Boekelheide, R. Chapin, M. Cunningham, E. Faustman, P. Foster, M.  Golub, P.Williams, T. Zacharewski, Reprod. Toxicol., 16, 721 (2002).

[5] M. R. Jalali Sarvestani, R. Ahmadi, Int. J. New. Chem., 5, 409 (2018).

[6] R. Kavlock; K. Boekelheide; R. Chapin; M. Cunningham; E. Faustman; P. Foster; M. Golub; P. Williams and T. Zacharewski; Reprod Toxicol, 16, 721,(2002).

 [7] R. Ahmadi, A. Rezaie asl, Int. J. New. Chem., 1, 189 (2015).

 [8] R. Bari, P. Moradi, M. Ghaleh Ghobadi, Int. J. New. Chem., 2 239 (2015).

[9] R.V. Cartwright, Propellant. Explosive. Pyrotechnics., 20, 51(2015).

[10] R. Ahmadi, M. R. Jalali Sarvestani, Int. J. Bio-Inorg. Hybrid. Nanomater., 6, 239 (2017).

[11] R. Ahmadi, Int. J. Nano. Dimens., 8, 250 (2017).

[12] M. R. Jalali Sarvestani, L. Hajiaghbabaei, J. Najafpour, S. Suzangarzadeh, Anal. Bioanal. Electrochem., 10, 675 (2018).

[13] R. Ahmadi, M. R. Jalali Sarvestani, Phys. Chem. Res., 6, 639 (2018).

[14] M. R. Jalali Sarvaestani, R. Ahmadi, Anal. Bioanal. Chem. Res., 5, 273 (2018).

[15] R. Ahmadi, M. Salmaniha, Int. J. New. Chem., 1, 152 (2015).

[16] R. Ahmadi, R. Soleymani, T. Yousofzad, Orient. J. Chem., 28, 773 (2012).

[17] M. Kiya Karimi Raja, R. Ahmadi, Int. J. New. Chem., 2, 223 (2015).

[18] R. Ahmadi, E. S. Mirkamali, Int. J. New. Chem., 1, 166 (2015).

[19] N. Maddah Zadeh Darini, R. Ahmadi, Int. J. New. Chem., 2, 228 (2015).

[20] R. Ghiasi, R. Ahmadi, Int. J. New. Chem., 1, 30 (2014).

[21] R. Ahmadi, T. Boroushaki, M. Ezzati, Int. J. Nano. Dimens., 6, 19 (2015).

International Journal of New Chemistry

Volume 5, Issue 2
Spring 2018
Pages 457-465

Files

Share

How to cite

Statistics