2026-05-30T13:53:27Zhttps://riubu.ubu.es/oai/request

oai: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