Role of Metal Ions in the Destruction of TATP: Theoretical Considerations

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 th...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2011-09, Vol.115 (38), p.10565-10575
Main Authors: Dubnikova, Faina, Kosloff, Ronnie, Oxley, Jimmie C, Smith, James L, Zeiri, Yehuda
Format: Article
Language:English
Subjects:
A: Molecular Structure, Quantum Chemistry, General Theory
Acetone
Coordination compounds
Decomposition
Destruction
Explosions
Heterocyclic Compounds, 1-Ring - chemistry
Ions - chemistry
Mathematical analysis
Metals, Heavy - chemistry
Models, Molecular
Molecular Structure
Peroxides - chemistry
Physical chemistry
Quantum Theory
Stability
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Summary: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+, Cu2+, Co2+, and Zn2+) 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 Cu2+ and Zn2+.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp2021616