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oai: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 Química orgánica Chemistry, Organic 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. 2022-08-26T09:32:35Z 2022-08-26T09:32:35Z 2020-09 info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion 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 application/pdf Wiley-VCH Verlag https://riubu.ubu.es/bitstream/10259/6818/3/Blanco-cej_2020.pdf.jpg Hispana TEXT http://rightsstatements.org/vocab/CNE/1.0/ RIUBU. Repositorio Institucional de la Universidad de Burgos http://hdl.handle.net/10259/6818