RT info:eu-repo/semantics/article
T1 Microwave Detection of Wet Triacetone Triperoxide (TATP): Non‐Covalent Forces and Water Dynamics
A1 Blanco, Susana
A1 Macario, Alberto
A1 García Calvo, José
A1 Revilla Cuesta, Andrea
A1 Torroba Pérez, Tomás
A1 López, Juan Carlos
K1 Energetic materials
K1 Rotational spectroscopy
K1 Triacetone triperoxide
K1 Water adducts
K1 Química orgánica
K1 Chemistry, Organic
AB The water adducts of triacetone triperoxide (TATP) have been observed by using broadband rotational spectroscopy. This work opens a new way for the gas-phase detection of this improvised explosive. The observed clusters exhibit unusual water dynamics and rarely observed multicenter interactions. TATP-H2O is formed from the D3 symmetry conformer of TATP with water lying close to the C3 axis. Water rotation around this axis with a very low barrier gives rise to the rotational spectrum of a symmetric top. The main interaction of the monohydrate is a four-center trifurcated donor Ow-H⋅⋅⋅O hydrogen bond, not observed previously in the gas phase, reinforced by a weak four-center trifurcated acceptor C−H⋅⋅⋅Ow interaction. Surprisingly, all structural signatures show the weakness of these interactions. The complex TATP-(H2O)2 is formed from the monohydrated TATP by the self-association of water.
PB Wiley-VCH Verlag
SN 0947-6539
YR 2020
FD 2020-09
LK http://hdl.handle.net/10259/6818
UL http://hdl.handle.net/10259/6818
LA eng
NO SB, AM, and JCL acknowledge the Ministerio de Economía y Competitividad (Grant CTQ2016-75253-P) for financial support. JGC, ARC, and TT acknowledge the NATO Science for Peace and Security Programme (Grant SPS G5536), Junta de Castilla y León, Consejería de Educación y Cultura y Fondo Social Europeo (Grant BU263P18) and the Ministerio de Ciencia e Innovación (Grant PID2019-111215RB-100) for financial support.
DS Repositorio Institucional de la Universidad de Burgos
RD 25-abr-2024