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Reversible Intramolecular Hydrogen Transfer: A Completely New Mechanism for Low Impact Sensitivity of Energetic Materials

Abstract

The intramolecular H transfer of energetic NO2-compounds has been recognized as a possible primary step in triggering molecular decomposition for a long time. Nevertheless, the studies of the H transfer in different complex situations are limited, lacking a comprehensive understanding of its role in NO2-compounds. In this work, twenty intramolecular H transfer reactions are studied for eighteen nitro compounds and compared with the NO2 partition in thermodynamics and kinetics. Three factors, including the high planarity of molecules, the short transfer distance between the target H and O atoms and the high protonation of the H atom are identified to facilitate the H transfer. If a H transfer is more kinetically favorable than the NO2 partition, and if a reversed H transfer occurs with a barrier less than 30 kcal/mol, we define it as a reversible one. In our study, for those impact insensitive nitro compounds with H50 larger than that of 2,4,6-trinitrotoluene, all of them are found accompanied with the reversible H transfer, while the impact sensitive compounds are not. Accordingly, we propose that the reversible H transfer can effectively buffer the external stimuli against the molecular decomposition through chemical energy absorption/release. Beyond the conventional understanding that the H transfer triggers molecular decomposition, this work builds a new correlation between the reversible H transfer and the low impact sensitivity of energetic nitro-compounds.

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Publication details

The article was received on 11 Oct 2018, accepted on 02 Jan 2019 and first published on 02 Jan 2019


Article type: Paper
DOI: 10.1039/C8CP06350H
Citation: Phys. Chem. Chem. Phys., 2019, Accepted Manuscript
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    Reversible Intramolecular Hydrogen Transfer: A Completely New Mechanism for Low Impact Sensitivity of Energetic Materials

    Y. Xiong, Y. Ma, X. He, X. Xue and C. Zhang, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C8CP06350H

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