Theoretical study on N‐oxide pentazolate high‐energy‐density materials: Toward excellent energetic performance and good stability. (28th March 2022)

• Record Type: Journal Article
• Authors: Lang, Qing; Jiang, Shuaijie; Xu, Yuangang; Lu, Ming
• Is Part Of: Journal of physical organic chemistry. Volume 35:Number 7(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-03-28
• Subjects: density functional theory -- high‐energy‐density materials -- N‐oxide -- pentazole; Chemistry, Physical organic -- Periodicals; 547.1
• DOI: 10.1002/poc.4342
• Languages: English
• ISSNs: 0894-3230

Abstract

Abstract: The limited energetic performance has been one of major factors restricting the development of pentazolate materials. In this study, the cyclo‐N5 − ring was combined with nitroxide coordinate bonds to form a novel cyclo‐N5 O − anion with higher oxygen contents. From the N‐oxide pentazolate anion, nine cyclo‐N5 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‐N5 O − salts A1–A9 exhibit enhanced densities and higher detonation performance than cyclo‐N5 − 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. Abstract : In this work, a family of N‐oxide pentazolate derivatives were designed and their structures and properties were estimated by density functional theory. With the enhanced density and improved oxygen balance, N‐oxide pentazolates exhibit higher detonation performance than pentazolates, revealing their prospects as novel high‐energy‐density materials.