title: Decomposition of triacetone triperoxide is an entropic explosion.
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.
authors.affiliation: Chemistry Department, Fritz Haber Institute for Molecular Dynamics, and Casali Institute of Applied Chemistry, Hebrew University, Jerusalem 91904, Israel.
authors.forename: Faina
authors.initials: F
authors.lastname: Dubnikova
authors.forename: Ronnie
authors.initials: R
authors.lastname: Kosloff
authors.forename: Joseph
authors.initials: J
authors.lastname: Almog
authors.forename: Yehuda
authors.initials: Y
authors.lastname: Zeiri
authors.forename: Roland
authors.initials: R
authors.lastname: Boese
authors.forename: Harel
authors.initials: H
authors.lastname: Itzhaky
authors.forename: Aaron
authors.initials: A
authors.lastname: Alt
authors.forename: Ehud
authors.initials: E
authors.lastname: Keinan