Decomposition of triacetone triperoxide is an entropic explosion

Faina Dubnikova, Ronnie Kosloff, Joseph Almog, Yehuda Zeiri, Roland Boese, Harel Itzhaky, Aaron Alt, Ehud Keinan

Research output: Contribution to journalArticlepeer-review

260 Scopus citations

Abstract

Both X-ray crystallography and electronic structure calculations using the cc-pVDZ basis set at the DFT B3LYP level were employed to study the explosive properties of triacetone triperoxide (TATP) and diacetone diperoxide (DADP). The thermal decomposition pathway of TATP was investigated by a series of calculations that identified transition states, intermediates, and the final products. Counterintuitively, these calculations predict that the explosion of TATP is not a thermochemically highly favored event. It rather involves entropy burst, which is the result of formation of one ozone and three acetone molecules from every molecule of TATP in the solid state.

Original languageEnglish
Pages (from-to)1146-1159
Number of pages14
JournalJournal of the American Chemical Society
Volume127
Issue number4
DOIs
StatePublished - 2 Feb 2005
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Biochemistry
  • Colloid and Surface Chemistry

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