Quantum Chemical Investigation and Detonation Characterization of DNAZ·HCl

Abstract:

3,3-Dinitroazetidinium hydrochloride (DNAZ·HCl) is a novel insensitive high energy explosive. The density functional theory (DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequencies. The detonation velocity (D) and detonation pressure (P) of DNAZ·HCl were estimated using the nitrogen equivalent equation according to the experimental density. Results showed that the initial decomposition step of DNAZ·HCl is the loss of NO₂ from C2 and Cl is the point of molecular reactivity. D and P are 6881.40 m·s^-1 and 20.85GPa, respectively.

• Periodical: Advanced Materials Research (Volume 997)
• Pages: 77-80
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.997.77
• Online since: August 2014
• Authors: Biao Yan*, Hong Yu Zhou
• Keywords: Detonation Characterization, DNAZ·HCl, Quantum Chemical Calculate

References

[1] T. G. Archibald, R. Gilardi, K. Baum, et al. J. Org. Chem. 55 (1990), 2920–2924.

[2] M. A. Hiskey, M. D. Coburn, M. A. Mitchell, et al. J. Heterocycl. Chem. 29 (1992), 1855–1856.

[3] M. A. Hiskey, M. M. Stincipher, J. E. Brown. J. Energ. Mater. 11 (1993), 157–165.

[4] H. X. Ma, B. Yan, Z. N. Li, et al. J. Hazard. Mater. 169 (2009), 1068–1073.

[5] H. X. Ma, B. Yan, J. F. Li, et al. J. Mol. Struct. 981 (2010), 103–110.

[6] H. X. Ma, B. Yan, Y. H. Ren, et al. J. Therm. Anal. Calorim. 103 (2011), 569–575.

[7] B. Yan, H. X. Ma, N. N. Zhao, et al. J. Therm. Anal. Calorim. 110 (2012), 1253–1257.

[8] B. Yan, N. N. Zhao, T. Mai, et al. Russ. J. Phys. Chemi. A. 86 (2012), 1962–(1968).

[9] B. Yan, H. Y. Li, N. N. Zhao, et al. Acta Cryst. E 68(2012), o3376.

[10] B. Yan, N. N. Zhao, H. X. Ma, et al. S. Afr. J. Chem. 66 (2013), 136–139.

[11] B. Yan, H. Y. Li, N. N. Zhao, et al. J. Chem. Eng. Data. 58 (2013), 3033–3038.

[12] B. Yan, H. Y. Li, N. N. Zhao, et al. J. Chem. Thermodynamics. 69 (2014), 152–156.

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

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

DOI: 10.1007/s002140050021

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

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

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

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

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

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

[21] F. L. Hirshfeld. Theor. Chim. Acta. 44(1977), 129–138.