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Issue 11, 2015
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A theoretical prediction on CN6O: structure, stability and performance

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Abstract

The potential energy surfaces of CN6O isomers were calculated at the B3LYP/aug-cc-pVDZ level and the key decomposition pathways were calculated at the G3B3 level. The optimum pathway for the decomposition of carbonyl diazide to OCN4 and N2 has a barrier of about 30 kcal mol−1. Except for carbonyl diazide, no isomer of CN6O crosses a higher decomposition barrier than 20 kcal mol−1. The specific impulse of carbonyl diazide is close to those of RDX (cyclotrimethylene trinitramine), HMX (cyclotetramethylene tetranitramine) and CL-20 (hexanitrohexaazaisowurtzitane), and the specific impulses of many other CN6O isomers are greater than that of FTDO ([1,2,5]oxadizolo[3,4-4][1,2,3,4]tetrazine-4,6-di-N-dioxide). The CN6O system has a higher combustion temperature than RDX, HMX, CL-20 and FTDO at comparable specific impulses. The detonation velocity and pressure of most of CN6O isomers are lower than that of CL-20.

Graphical abstract: A theoretical prediction on CN6O: structure, stability and performance

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Publication details

The article was received on 10 Jul 2015, accepted on 31 Aug 2015 and first published on 01 Sep 2015


Article type: Research Article
DOI: 10.1039/C5QI00120J
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Citation: Inorg. Chem. Front., 2015,2, 991-1000
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    A theoretical prediction on CN6O: structure, stability and performance

    T. Yu and B. Wu, Inorg. Chem. Front., 2015, 2, 991
    DOI: 10.1039/C5QI00120J

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