Explanation of the colossal detonation sensitivity of silicon pentaerythritol tetranitrate (Si-PETN) explosive

Wei Guang Liu, Sergey V. Zybin, Siddharth Dasgupta, Thomas M. Klapötke, William A. Goddard

Research output: Contribution to journalArticle

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Abstract

(Chemical Equation Presented) DFT calculations have identified the novel rearrangement shown here for decomposition of the Si derivative of the PETN explosive [PentaErythritol TetraNitrate (PETN), C(CH2ONO 2)4] that explains the very dramatic increase in sensitivity observed experimentally. The critical difference is that Si-PETN allows a favorable five-coordinate transition state in which the new Si?O and C?O bonds form simultaneously, leading to a transition state barrier of 33 kcal/mol (it is 80 kcal/mol for PETN) and much lower than the normal O?NO 2 bond fission observed in other energetic materials (∼40 kcal/mol). In addition this new mechanism is very exothermic (45 kcal/mol) leading to a large net energy release at the very early stages of Si-PETN decomposition that facilitates a rapid temperature increase and expansion of the reaction zone.

Original languageEnglish (US)
Pages (from-to)7490-7491
Number of pages2
JournalJournal of the American Chemical Society
Volume131
Issue number22
DOIs
StatePublished - Jun 10 2009

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