2026-05-30T14:11:03Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/68182022-08-27T00:05:29Zcom_10259_4354com_10259_5086com_10259_2604col_10259_4355
Microwave Detection of Wet Triacetone Triperoxide (TATP): Non‐Covalent Forces and Water Dynamics
Blanco, Susana
Macario, Alberto
García Calvo, José
Revilla Cuesta, Andrea
Torroba Pérez, Tomás
López, Juan Carlos
Energetic materials
Rotational spectroscopy
Triacetone triperoxide
Water adducts
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.
2022-08-26
2022-08-26
2020-09
info:eu-repo/semantics/article
0947-6539
http://hdl.handle.net/10259/6818
10.1002/chem.202003499
1521-3765
eng
Chemistry - A European Journal. 2021, V. 27, n. 5, p. 1680-1687
https://doi.org/10.1002/chem.202003499
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2016-75253-P/ES/CARACTERIZACION ESPECTROSCOPICA EN FASE GAS DE LA ESTRUCTURA Y PROPIEDADES QUIRALES DE BIOMOLECULAS Y MOLECULAS ORGANICAS DE INTERES BIOLOGICO Y SUS MICROSOLVATOS
info:eu-repo/grantAgreement/NATO/Science for Peace and Security Programme/G5536//Development of New Chemical Sensors and Optical Technologies for Fast and Sensitive Detection of Improvised Explosives
info:eu-repo/grantAgreement/Junta de Castilla y León//BU263P18
info:eu-repo/semantics/openAccess
Wiley-VCH Verlag