Web Release Date: January 5,
Decomposition of Triacetone Triperoxide Is an Entropic Explosion
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Contribution from the Chemistry Department, Fritz Haber Institute for Molecular Dynamics, and Casali Institute of Applied Chemistry, Hebrew University, Jerusalem 91904, Israel, Chemistry Division, NRCN, P.O. Box 9001, Beer-Sheva 84190, Israel, Fachbereich Chemie der Universitaet Duisburg-Essen, Campus Essen, Universitaetsstrasse 5, 45117 Essen, Germany, Department of Chemistry and Biotechnology, Institute of Catalysis Science and Technology, Technion-Israel Institute of Technology, Technion City, Haifa 32000, Israel, and Department of Molecular Biology and The Skaggs Institute for Chemical Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037
Received June 14, 2004
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.
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