2024-03-28T17:36:00Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/68182022-08-27T00:05:29Zcom_10259_4354com_10259_5086com_10259_2604col_10259_4355
Blanco, Susana
Macario, Alberto
García Calvo, José
Revilla Cuesta, Andrea
Torroba Pérez, Tomás
López, Juan Carlos
2022-08-26T09:32:35Z
2022-08-26T09:32:35Z
2020-09
0947-6539
http://hdl.handle.net/10259/6818
10.1002/chem.202003499
1521-3765
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.
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.
application/pdf
eng
Wiley-VCH Verlag
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
Energetic materials
Rotational spectroscopy
Triacetone triperoxide
Water adducts
Química orgánica
Chemistry, Organic
Microwave Detection of Wet Triacetone Triperoxide (TATP): Non‐Covalent Forces and Water Dynamics
info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
info:eu-repo/semantics/openAccess
Chemistry – A European Journal
27
5
1680
1687