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Theoretical investigation of a novel high density cage compound 4,8,11,14,15–pentanitro-2,6,9,13–tetraoxa-4,8,11,14,15-pentaazaheptacyclo[5.5.1.13,11. 15,9] pentadecane

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Abstract

A novel polynitro cage compound 4,8,11,14,15-pentanitro-2,6,9,13-tetraoxa-4,8,11,14,15–pentaazaheptacyclo [5.5.1.13,11.15,9]pentadecane(PNTOPAHP) has been designed and investigated at the DFT-B3LYP/6-31(d) level. Properties, such as electronic structure, IR spectrum, heat of formation, thermodynamic properties and crystal structure have been predicted. This compound is most likely to crystallize in C2/c space group, and the corresponding cell parameters are Z = 8, a = 29.78 Å, b = 6.42 Å, c = 32.69 Å, α = 90.00°, β = 151.05°, γ = 90.00°and ρ = 1.94 g/cm3. In addition, the detonation velocity and pressure have also been calculated by the empirical Kamlet-Jacobs equation. As a result, the detonation velocity and pressure of this compound are 9.82 km/s, 44.67 GPa, respectively, a little higher than those of 4,10-dinitro-2,6,8,12–tetraoxa−4,10-diazaisowurtzitane(TEX, 9.28 km/s, 40.72 GPa). This compound has a comparable chemical stability to TEX, based on the N-NO2 trigger bond length analysis. The bond dissociation energy ranges from 153.09 kJ mol–1 to 186.04 kJ mol–1, which indicates that this compound meets the thermal stability requirement as an exploitable HEDM.

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Acknowledgments

The support of the National Natural Science Foundation of China (Grant No.61106078) and NUST Research Funding (Grant No.2011ZDJH28) are gratefully acknowledged.

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Authors and Affiliations

  1. School of chemical engineering, Nan Jing University of Science and Technology, Jiangsu, Nanjng, 210094, China

    He Lin, Shun-guan Zhu, Lin Zhang, Xin-hua Peng & Peng-yuan Chen

  2. Insititute of Chemical Materials, Chinese Academy of Engineering Physic, Sichuan, Mianyang, 621900, China

    Hong-zhen Li

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  1. He Lin
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  2. Shun-guan Zhu
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  3. Lin Zhang
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Correspondence to Shun-guan Zhu.

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Lin, H., Zhu, Sg., Zhang, L. et al. Theoretical investigation of a novel high density cage compound 4,8,11,14,15–pentanitro-2,6,9,13–tetraoxa-4,8,11,14,15-pentaazaheptacyclo[5.5.1.13,11. 15,9] pentadecane. J Mol Model 19, 1019–1026 (2013). https://doi.org/10.1007/s00894-012-1629-3

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