The Energetic, Check of Derived Boron Nitride Nano- cage with (HMX) in Different Conditions of Temperature by Density Functional Theory Method

Document Type: Research Paper


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


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 material on both sides were geometrically optimized reaction, then the calculation of the thermodynamic parameters was performed on all of them. The values ​​of ΔH, ΔG, ΔS the reaction at different temperatures for different products together, these parameters in the raw material is obtained. And finally, the best temperature for the synthesis of derivatives of explosives, according to the results of thermodynamic parameters were evaluated.


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

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

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

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

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

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

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


[8] M. Terrones, A. Botello-Mendez, J. Campos-Delgado, F. Lopez-Urias, Nano. Today., 5, 351 (2010).

[9] N.L. Benowitz, J. Hukkanen, P. Jacob. Handb. Exp. Pharmacol., 192, 29 (2009).

[10] R. Ahmadi, M. Ebrahimikia, Phys. Chem. Res., 5, 617 (2017).

[11] R. Ahmadi, L. Shemshaki, Int. J. Bio-Inorg. Hybr. Nanomater., 5, 141 (2016).

[12] R. Ahmadi, S. Pourkarim, Int. J. Bio-Inorg. Hybr. Nanomater., 4, 249 (2015).

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

[14] R. Baselt, Disposition of Toxic Drugs and Chemicals in Man, 8th edition, Biomedical Publications, Foster City, CA, 1103 (2008).

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

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

[17] G. King, V.B. Yerger, G.L. Whembolua, R.B. Bendel, R. Kittles, E.T. Moolchan, PharmacolBiochemBehav, 92:589 (2009).

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

[19] G. J. Price, polymer., 31, 1745 (1990).

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