Theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity

We designed four series of energetic anions by replacing nitro group (NO(2)) with trinitromethyl group (C(NO(2))(3)) or by inserting N-bridging groups (–NH–, –NH–NH–, –N[double bond, length as m-dash]N–, –N[double bond, length as m-dash]N(O)–) into the bistriazole frameworks. The properties of 40 en...

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Autores principales: Li, Xiao-Hong, Zhang, Cong, Ju, Xue-Hai
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9070392/
https://www.ncbi.nlm.nih.gov/pubmed/35531023
http://dx.doi.org/10.1039/c9ra05141d
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author Li, Xiao-Hong
Zhang, Cong
Ju, Xue-Hai
author_facet Li, Xiao-Hong
Zhang, Cong
Ju, Xue-Hai
author_sort Li, Xiao-Hong
collection PubMed
description We designed four series of energetic anions by replacing nitro group (NO(2)) with trinitromethyl group (C(NO(2))(3)) or by inserting N-bridging groups (–NH–, –NH–NH–, –N[double bond, length as m-dash]N–, –N[double bond, length as m-dash]N(O)–) into the bistriazole frameworks. The properties of 40 energetic salts, based on the bistriazole-derived anions and hydroxylammonium cation, were studied by density functional theory (DFT) and volume-based thermodynamics calculations (VBT). It is found that the newly designed energetic salts have good detonation properties due to their larger nitrogen content and better oxygen balance. And one of their corresponding hydroxylammonium salts exhibits better detonation performance (D = 10.06 km s(−1) and P = 48.58 GPa) than CL-20 (D = 9.54 km s(−1) and P = 43.36 GPa). Moreover, 10 energetic salts not only exhibit excellent energetic properties superior to CL-20, but also have lower sensitivity than CL-20 (h(50) = 13.81 cm). In addition, we rationally selected salt B6 from the 10 salts to predict its crystal structure under pressures. By converting energetic molecules with excellent detonation properties into energetic ions, some highly bistriazole-derived energetic salts with both excellent performance and low sensitivity could be developed strategically.
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spelling pubmed-90703922022-05-05 Theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity Li, Xiao-Hong Zhang, Cong Ju, Xue-Hai RSC Adv Chemistry We designed four series of energetic anions by replacing nitro group (NO(2)) with trinitromethyl group (C(NO(2))(3)) or by inserting N-bridging groups (–NH–, –NH–NH–, –N[double bond, length as m-dash]N–, –N[double bond, length as m-dash]N(O)–) into the bistriazole frameworks. The properties of 40 energetic salts, based on the bistriazole-derived anions and hydroxylammonium cation, were studied by density functional theory (DFT) and volume-based thermodynamics calculations (VBT). It is found that the newly designed energetic salts have good detonation properties due to their larger nitrogen content and better oxygen balance. And one of their corresponding hydroxylammonium salts exhibits better detonation performance (D = 10.06 km s(−1) and P = 48.58 GPa) than CL-20 (D = 9.54 km s(−1) and P = 43.36 GPa). Moreover, 10 energetic salts not only exhibit excellent energetic properties superior to CL-20, but also have lower sensitivity than CL-20 (h(50) = 13.81 cm). In addition, we rationally selected salt B6 from the 10 salts to predict its crystal structure under pressures. By converting energetic molecules with excellent detonation properties into energetic ions, some highly bistriazole-derived energetic salts with both excellent performance and low sensitivity could be developed strategically. The Royal Society of Chemistry 2019-08-22 /pmc/articles/PMC9070392/ /pubmed/35531023 http://dx.doi.org/10.1039/c9ra05141d Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Li, Xiao-Hong
Zhang, Cong
Ju, Xue-Hai
Theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity
title Theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity
title_full Theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity
title_fullStr Theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity
title_full_unstemmed Theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity
title_short Theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity
title_sort theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9070392/
https://www.ncbi.nlm.nih.gov/pubmed/35531023
http://dx.doi.org/10.1039/c9ra05141d
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