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New green energetic materials based on unsymmetrically substituted pyrazole-tetrazine and hydroperchlorate thereof

Abstract

Five novel nitrogen-rich energetic materials were synthesized using 3,6-bis(3,5-dimethyl-pyazole-1-yl)-1,2,4,5-tetrazine(BT) and 3,6-bis(pyazole-1-yl)-1,2,4,5-tetrazine as raw materials. The materials were comprehensively characterized by single-crystal X-ray diffraction , FT-IR, mass spectra and elemental analysis. Synthesized compounds showed good experimental densities, ranged from 1.59-1.70 g•cm–3. DSC technology was used for analyzing the thermal stability. Decomposition temperatures of the five energetic materials are ranging from 204.0 to 276.5 °C. Non-isothermal kinetic parameters and formation enthalpy were computed. In addition, friction sensitivity measurements were performed according to BAM methods and the results showed that the five compounds can be classified as insensitive energetic materials. For better understanding of electronic structural characteristics, the electrostatic potential (ESP) and natural bond orbitals (NBO) of compounds 1 and 2 were further computed. The detonation parameters were obtained by the EXPLO5 V6.04. The detonation velocities of the five energetic materials were found to be in the range of 6436 ms-1 to 7759 ms-1 and their detonation pressures are between 15.8 GPa and 24.6 GPa, respectively. Most of them exhibit much better detonation performance than TNT.

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Publication details

The article was received on 02 Sep 2019, accepted on 25 Oct 2019 and first published on 05 Nov 2019


Article type: Paper
DOI: 10.1039/C9NJ04519H
New J. Chem., 2019, Accepted Manuscript

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    New green energetic materials based on unsymmetrically substituted pyrazole-tetrazine and hydroperchlorate thereof

    Z. Yang, Z. Wang, W. Cao, T. Li, J. Yang and J. Zhang, New J. Chem., 2019, Accepted Manuscript , DOI: 10.1039/C9NJ04519H

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