Study on the Intermolecular Interaction of CL-20/FOX-7 Cocrystal Explosive

Aibin Wang; Simin Zhu; Yinghui Li

doi:10.54097/3t5b8f39

Authors

Aibin Wang
Simin Zhu
Yinghui Li

DOI:

https://doi.org/10.54097/3t5b8f39

Keywords:

CL-20/FOX-7 cocrystal, intermolecular interactions, binding energy, detonation performance

Abstract

To investigate the intermolecular interactions of CL-20 with high sensitivity/FOX-7 with low sensitivity cocrystal, the structures of four kinds of CL-20/FOX-7 cocrystal I, II, III, IV were studied using a density functional theory (DFT). The intermolecular interaction of four kinds of CL-20/FOX-7 cocrystal and the properties of the explosive were analyzed and predicted using electrostatic potential, electron density topological, reduced density gradient and NBO etc methods. The results show that the interaction energy of four kinds of configurations decreases in the order of structure III > structure II >structure I > structure IV. The nature of the intermolecular interactions of CL-20/FOX-7 cocrystal is a series of weak hydrogen bonding and vdW force, involving N-H…O, C-H…O interactions. The predicted detonation velocity and denotation pressure of CL-20/FOX-7 cocrystal in a 2:1 molar ratio is 9174m/s and 37.68GPa, respectively. And the detonation performance of CL-20/FOX-7 cocrystal explosive is equivalent to HMX.

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References

[1] Shu Yuanjie, Huo Jichuan Introduction to Explosive Pharmacy [M]. Beijing: Chemical Industry Press, 2011.

[2] Yang Zongwei, Li Hongzhen, Zhou Xiaoqing, etc Application of eutectic technology in energetic materials [J] Proceedings of the National Symposium on Hazardous Substances and Safety Emergency Technology, 2015: 148.

[3] Shu Yuanjie, Wu Zongkai, Liu Ning et al. Crystal Shape Control and Eutectic Formation: An Important Approach to the Modification of Energetic Materials [J]. Journal of Explosive Materials, 2015, 38 (5): 1-9.

[4] Badgujar D M, Talawar M B, Asthana S N, et al. Advances in science and technology of modern energetic materials: an overview [J]. Journal of Hazardous Materials, 2008, 151(2/3): 289-305.

[5] Yana Kholod, Sergiy, Okovytyy, et al. An analysis of stable forms of CL-20: A DFT study of conformational transitions, infrared and Raman spectra [J]. Journal of Molecular Structure, 2007, 843(1-3): 14-25.

[6] Wu Xinxin, Wu Xiaoqing, Xing Huicun, etc Research progress of eutectic technology in the field of explosives [J] Chemical intermediates, 2014, (6): 10.

[7] Lin H, Zhua S G, Li H Z, et al. Synthesis, characterization, AIM and NBO analysis of HMX/DMI cocrystal explosive [J]. Journal of Molecular Structure, 2013, 1048: 339-348.

[8] Millar D I A, Maynard C H E, Allan D R, et al. Crystal engineering of energetic materials: co-cryatals of CL-20 [J]. Cryst Eng Comm, 2012, 14 (10):3742-3749.

[9] Erin R J, Shahar K, PaulaM, et al. Revealing non-covalent interactions [J]. Journal of the American Chemical Society, 2010, 132(18): 6498- 6506.

[10] R. F. W. Bader, Atoms in molecules (A Quantum Theory). Oxford University Press, New York, 1990.