Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 131, Issue 22, Pages 7490-+Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja809725p
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Funding
- Army Research Office [W911NF-05-1-0345]
- Office of Naval Research [N00014-09-1-0634]
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DFT calculations have identified the novel rearrangement shown here for decomposition of the Si derivative of the PETN explosive [PentaErythritol TetraNitrate (PETN), C(CH2ONO2)(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-NO2 bond fission observed in other energetic materials (similar to 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.
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