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Article

Energetic Butterfly: Heat-Resistant Diaminodinitro trans-Bimane

by
Pengcheng Zhang
1,
Dheeraj Kumar
2,*,
Lei Zhang
3,
Daniel Shem-Tov
4,
Natan Petrutik
4,
Ajay Kumar Chinnam
4,
Chuang Yao
5,
Siping Pang
1,* and
Michael Gozin
4,*
1
School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China
2
Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee, Uttarakhand 247667, India
3
Software Center for High Performance Numerical Simulation, and Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
4
School of Chemistry, Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978, Israel
5
Key Laboratory of Extraordinary Bond Engineering and Advance Materials Technology (EBEAM) of Chongqing, Yangtze Normal University, Chongqing 408100, China
*
Authors to whom correspondence should be addressed.
Molecules 2019, 24(23), 4324; https://doi.org/10.3390/molecules24234324
Submission received: 25 September 2019 / Revised: 25 October 2019 / Accepted: 4 November 2019 / Published: 26 November 2019
(This article belongs to the Special Issue Advanced Chemistry of Energetic Materials)
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Abstract

Due to a significant and prolific activity in the field of design and synthesis of new energetic molecules, it becomes increasingly difficult to introduce new explosophore structures with attractive properties. In this work, we synthesized a trans-bimane-based energetic material—3,7-diamino-2,6-dinitro-1H,5H-pyrazolo-[1,2-a]pyrazole-1,5-dione (4), the structure of which was comprehensively analyzed by a variety of advanced spectroscopic methods and by X-ray crystallo-graphy (with density of 1.845 g·cm−3 at 173 K). Although obtained crystals of 4 contained solvent molecules in their structure, state-of-the-art density functional theory (DFT) computational techniques allowed us to predict that solvent-free crystals of this explosive would preserve a similar tightly packed planar layered molecular arrangement, with the same number of molecules of 4 per unit cell, but with a smaller unit cell volume and therefore higher energy density. Explosive 4 was found to be heat resistant, with an onset decomposition temperature of 328.8 °C, and was calculated to exhibit velocity of detonation in a range of 6.88–7.14 km·s−1 and detonation pressure in the range of 19.14–22.04 GPa, using for comparison both HASEM and the EXPLO 5 software. Our results indicate that the trans-bimane explosophore could be a viable platform for the development of new thermostable energetic materials.
Keywords: DFT calculations; energetic materials; thermostable explosives and explosophore DFT calculations; energetic materials; thermostable explosives and explosophore

Share and Cite

MDPI and ACS Style

Zhang, P.; Kumar, D.; Zhang, L.; Shem-Tov, D.; Petrutik, N.; Chinnam, A.K.; Yao, C.; Pang, S.; Gozin, M. Energetic Butterfly: Heat-Resistant Diaminodinitro trans-Bimane. Molecules 2019, 24, 4324. https://doi.org/10.3390/molecules24234324

AMA Style

Zhang P, Kumar D, Zhang L, Shem-Tov D, Petrutik N, Chinnam AK, Yao C, Pang S, Gozin M. Energetic Butterfly: Heat-Resistant Diaminodinitro trans-Bimane. Molecules. 2019; 24(23):4324. https://doi.org/10.3390/molecules24234324

Chicago/Turabian Style

Zhang, Pengcheng, Dheeraj Kumar, Lei Zhang, Daniel Shem-Tov, Natan Petrutik, Ajay Kumar Chinnam, Chuang Yao, Siping Pang, and Michael Gozin. 2019. "Energetic Butterfly: Heat-Resistant Diaminodinitro trans-Bimane" Molecules 24, no. 23: 4324. https://doi.org/10.3390/molecules24234324

APA Style

Zhang, P., Kumar, D., Zhang, L., Shem-Tov, D., Petrutik, N., Chinnam, A. K., Yao, C., Pang, S., & Gozin, M. (2019). Energetic Butterfly: Heat-Resistant Diaminodinitro trans-Bimane. Molecules, 24(23), 4324. https://doi.org/10.3390/molecules24234324

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