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- W4220999039 abstract "Abstract The limited energetic performance has been one of major factors restricting the development of pentazolate materials. In this study, the cyclo‐N 5 − ring was combined with nitroxide coordinate bonds to form a novel cyclo‐N 5 O − anion with higher oxygen contents. From the N‐oxide pentazolate anion, nine cyclo‐N 5 O − energetic salts ( A1–A9 ) and three covalent compounds ( B1–B3 ) were presented. Density functional theory (DFT) methods were employed to investigate the structures and energetic performance of all compounds. Based on the calculation results, the cyclo‐N 5 O − salts A1–A9 exhibit enhanced densities and higher detonation performance than cyclo‐N 5 − salts in the previous work. Compounds B1–B3 also feature high densities (1.84–1.94 g cm −3 ) and excellent heats of formation (1011.9–1057.6 kJ mol −1 ). Among all materials, compounds A1 , A9 , and B1 exhibit remarkable detonation performance ( D : 10 138, 9911, 9950 m s −1 ; P : 43.9, 40.9, 41.4 GPa), which are much superior to CL‐20. All compounds feature good impact stabilities ( h 50 : 11–55 cm). Such excellent energetic performance demonstrates that N‐oxide pentazolate derivatives are expected to be promising candidates as high‐energy‐density materials." @default.
- W4220999039 created "2022-04-03" @default.
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- W4220999039 date "2022-03-28" @default.
- W4220999039 modified "2023-10-18" @default.
- W4220999039 title "Theoretical study on N‐oxide pentazolate high‐energy‐density materials: Toward excellent energetic performance and good stability" @default.
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- W4220999039 doi "https://doi.org/10.1002/poc.4342" @default.
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