Comparative Study of Stability and Detonation Characterization of AMF and ACF

Abstract:

3-Amino-4-aminoximidofurazan (AMF) and 3-Amino-4-cyanofurazan (ACF) are important precursor of synthesizing new furazanon (furoxano) energetic compounds. The density functional theory (DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequency of AMF and ACF. The detonation velocity (D) and pressure (P) of the two compounds were estimated using the nitrogen equivalent equation according to the experimental density. Results showed that the initial decomposition step of AMF and ACF is the loss of NH₂ from C2, N3 is the point of molecular reactivity of AMF and ACF, the changed in group have little effect on HOMO and LUMO. AMF has better thermal stability than ACF, but the detonation performance of ACF is finer than AMF.

• Periodical: Advanced Materials Research (Volume 997)
• Pages: 97-100
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.997.97
• Online since: August 2014
• Authors: Biao Yan*, Hong Yu Zhou
• Keywords: ACF, AMF, Detonation Characterization, DFT

References

[1] C. H. Lim, T. K. Kim, K. H. Kim, et al. Bull. Korean. Chem. Soc. 31 (2010), 1400–1402.

[2] C. E. Stoner Jr. T. B. Brill. Combust. Flame 83 (1991), 302–308.

[3] Y. J. Fan, B. Z. Wang, W. P. Lai, et al. Chin. J. Org. Chem. 29 (2009), 614–620.

[4] Y. J. Fan, B. Z. Wang, Y. S. Zhou, et al. Chin. J. Energ. Mate. 17 (2006), 375–378.

[5] R.H. Wang, Y. Guo, Z. Zeng, et al. Chem. Eur. J. 15 (2009), 2625–2634.

[6] G. te Velde, F. M. Bickelhaupt, E. J. Baerends, et al. J. Comput. Chem. 22 (2001), 931–967.

[7] C. Fonseca Guerra, J.G. Snijders, G. te Velde, et al. Theor. Chem. Acc. 99 (1998), 391–403.

DOI: 10.1007/s002140050021

[8] E. J. Baerends, J. Autschbach, A. Bérces, et al. ADF2005. 01, SCM, Vrije Universiteit, The Netherlands, (2005).

[9] D. Viterbo, A. Serafino. Acta Cry. B. 34 (1978), 3444–3446.

[10] S. H. Vosko, L. Wilk, M. Nusair. Can. J. Phys. 58 (1980), 1200–1211.

[11] C. Adamo, V. Barone. J. Chem. Phys. 108 (1998), 664–675.

[12] J. P. Perdew, J. A. Chevary, S. H. Vosko, et al. Phys. Rev. B. 46 (1992), 6671–6687.

[13] H.X. Chen, S.S. Chen, L.J. Li, et al. J. Hazard. Mater. 175 (2010), 569–574.

[14] I. Mayer. Chem. Phy. Let. 97 (1983), 270–274.