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2015, Volume 9, Issue 1

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Frontiers of Chemical Science and Engineering >> 2015, Volume 9, Issue 1 doi: 10.1007/s11705-015-1507-5

Reactivity of triacetone triperoxide and diacetone diperoxide: Insights from nuclear Fukui function

1. Pharmaceutical Sciences, University of Kentucky, Lexington, Kentucky 40536, USA. 2. Department of Chemistry, Lanzhou University, Lanzhou 730000, Gansu, China. 3. Industrial & Physical Pharmacy, Purdue University, West Lafayette, Indiana 47907, USA

Available online: 2015-04-07
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Abstract

Triacetone triperoxide (TATP) is more sensitive than diacetone diperoxide (DADP) in the solid-state explosion. To explain this reactivity difference, we analyzed the electronic structures and properties of the crystals of both compounds by using method to calculate the structures of their individual molecules as well as their lattice structures and particularly calculating Nuclear Fukui function to gain insight into the sensitivity of the initial, rate-determining step of their decomposition. Our results indicate that TATP and DADP crystal structures exhibit significantly different electronic properties. Most notably, the electronic structure of the TATP crystal shows asymmetry among its reactive oxygen atoms as supported by magnitudes of their nuclear Fukui functions. The greater explosion sensitivity of crystalline TATP may be attributed to the properties of its electronic structure. The electronic calculations provided valuable insight into the decomposition sensitivity difference between TATP and DADP crystals.

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