2026-05-30T13:10:48Zhttps://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 f5b58ff2-285e-4388-9577-c100a3d2b1e7 500 Macario, Alberto 7159b2dd-0579-4213-a293-58be7edf6da3 500 García Calvo, José 198 600 Revilla Cuesta, Andrea 21751dc0-62a7-4d7e-a643-21858e7840dc 600 Torroba Pérez, Tomás 554 600 López, Juan Carlos 4b654cc4-989a-48cc-b7eb-cb71f5093aee 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 THUMBNAIL Blanco-cej_2020.pdf.jpg Blanco-cej_2020.pdf.jpg IM Thumbnail image/jpeg 4912 https://riubu.ubu.es/bitstream/10259/6818/3/Blanco-cej_2020.pdf.jpg 6d0d5b6ad714db992be654815f985f99 MD5 3 LICENSE license.txt license.txt text/plain; charset=utf-8 999 https://riubu.ubu.es/bitstream/10259/6818/2/license.txt b295bcbce42e2caabeb0c623d3860c06 MD5 2 ORIGINAL Blanco-cej_2020.pdf Blanco-cej_2020.pdf application/pdf 1898796 https://riubu.ubu.es/bitstream/10259/6818/1/Blanco-cej_2020.pdf e68cd2a54c5be83559c6b3167c3d7a32 MD5 1 10259/6818 oai:riubu.ubu.es:10259/6818 2022-08-27 02:05:29.92 Repositorio Institucional de la Universidad de Burgos bubrep@ubu.es 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