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

被引：9

作者：

Dubnikova, Faina ^{[2
]}

Kosloff, Ronnie ^{[2
]}

Oxley, Jimmie C. ^{[3
]}

Smith, James L. ^{[3
]}

Zeiri, Yehuda ^{[1
,4
]}

机构：

[1] Nucl Res Ctr Negev, Div Chem, IL-84190 Beer Sheva, Israel

[2] Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel

[3] Univ Rhode Isl, Dept Chem, Kingston, RI 02881 USA

[4] Ben Gurion Univ Negev, IL-84105 Beer Sheva, Israel

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 38期

关键词：

HEXAMETHYLENE TRIPEROXIDE DIAMINE; RELATIVISTIC EFFECTIVE POTENTIALS; THERMAL-DECOMPOSITION REACTION; DENSITY-FUNCTIONAL THEORY; KETONE-DERIVED PEROXIDES; SPIN-ORBIT OPERATORS; TRIACETONE TRIPEROXIDE; ENERGIES; SPECTRA;

D O I：

10.1021/jp2021616

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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+.

引用

页码：10565 / 10575

页数：11

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