TY - JOUR
T1 - Role of metal ions in the destruction of TATP
T2 - Theoretical considerations
AU - Dubnikova, Faina
AU - Kosloff, Ronnie
AU - Oxley, Jimmie C.
AU - Smith, James L.
AU - Zeiri, Yehuda
PY - 2011/9/29
Y1 - 2011/9/29
N2 - 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+.
AB - 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+.
UR - http://www.scopus.com/inward/record.url?scp=80053105873&partnerID=8YFLogxK
U2 - 10.1021/jp2021616
DO - 10.1021/jp2021616
M3 - Article
C2 - 21838283
AN - SCOPUS:80053105873
SN - 1089-5639
VL - 115
SP - 10565
EP - 10575
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 38
ER -