Molecular design of nitro-oxide-substituted cycloalkane derivatives for high-energy-density materials

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High-energy-density materials in which cycloalkane hydrogens (cyclopropane, cyclobutane, cyclopentane, cyclohexane, cycloheptane, and cyclooctane) were replaced with -N-NO2 and -NO functional groups were designed and evaluated with regard to their explosive characteristics by using density functional theory calculations in combination with the Kamlet-Jacobs equations and an atoms-inmolecules analysis. Improved detonation properties with a higher sensitivity than conventional explosives such as 1,3,5-trinitro-1,3,5-triazinane and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane were predicted. Interestingly, NO-substituted structures showed substantial detonation properties with very low sensitivities. This method of substituting -NO groups on cycloalkanes supplies a firm basis for further studies on the design of new explosives. Moreover, the newly found structures may be promising candidates for developing primary explosives.
Publisher
ELSEVIER
Issue Date
2020-07
Language
English
Article Type
Article; Proceedings Paper
Citation

JOURNAL OF MOLECULAR STRUCTURE, v.1212

ISSN
0022-2860
DOI
10.1016/j.molstruc.2020.128128
URI
http://hdl.handle.net/10203/274594
Appears in Collection
MS-Journal Papers(저널논문)
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