Role of metal ions in the destruction of TATP: Theoretical considerations

Faina Dubnikova, Ronnie Kosloff, Jimmie C. Oxley, James L. Smith, Yehuda Zeiri

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

The safe decomposition of solid TATP (triacetone triperoxide) explosive is examined theoretically. The route to destruction starts with formation of metal complexes between a metal ion and the TATP molecule. The second step is decomposition of the molecules into stable final products. We examined the structure and stability of both metal ion (including Na +, Cu +, Cu 2+, Co 2+, and Zn 2+) and proton complexes with TATP using quantum chemical calculations at the DFT-PBE0 level of theory. In addition, for each ion complex, we determined the initial steps in the pathway to decomposition together with the associated transition states. We find that the products of decomposition, in particular, acetone, are also stabilized by ion metal complexes. In agreement with experiment, we find the best candidates for metal ion induced decomposition are Cu 2+ and Zn 2+.

Original languageEnglish
Pages (from-to)10565-10575
Number of pages11
JournalJournal of Physical Chemistry A
Volume115
Issue number38
DOIs
StatePublished - 29 Sep 2011

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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