2024-03-28T14:46:55Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/68182022-08-27T00:05:29Zcom_10259_4354com_10259_5086com_10259_2604col_10259_4355
00925njm 22002777a 4500
dc
Blanco, Susana
author
Macario, Alberto
author
García Calvo, José
author
Revilla Cuesta, Andrea
author
Torroba Pérez, Tomás
author
López, Juan Carlos
author
2020-09
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.
0947-6539
http://hdl.handle.net/10259/6818
10.1002/chem.202003499
1521-3765
Energetic materials
Rotational spectroscopy
Triacetone triperoxide
Water adducts
Microwave Detection of Wet Triacetone Triperoxide (TATP): Non‐Covalent Forces and Water Dynamics