2026-05-20T19:24:03Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/463002025-09-17T07:03:38Zcom_10324_1186com_10324_931com_10324_894col_10324_1404

López Alonso, Juan Carlos 28e9193279e8604c 600 0000-0003-1028-779X Pérez Cuadrado, Cristobal 0a150f64167ae32e 600 0000-0001-5248-5212 Blanco Rodríguez, Susana 9f338fc865a2c76f 600 0000-0002-1196-3844 Shubert, V. Alvin 8b3dcfaa-7be6-46cd-889f-cdd3995dc602 500 Temelso, Berhane 903ba578-3526-4cf3-adc4-97f99c32aa82 500 Shields, George C. dfc9e568-8137-4c65-a05f-fcdf44fc214a 500 Schnell, Melanie e0614555-0699-4fb3-a012-020ac6204e67 500 2021-04-20T15:28:25Z 2021-04-20T15:28:25Z 2019 Physical Chemistry Chemical Physics, 2019, 21, 2875-2881 1463-9076 http://uvadoc.uva.es/handle/10324/46300 10.1039/c8cp05552a 2875 6 2881 Physical Chemistry Chemical Physics 21 1463-9084 15‐crown‐5 ether (15C5) and its complexes with water (w) have been studied using broadband Fourier transform microwave spectroscopy in a supersonic jet. A new conformer of 15C5 has been observed and established as the new global minimum out of a total of nine isolated structures. In addition, two 15C5‐w and two 15C5‐w2 clusters have been observed. The cluster structures have been unambiguously identified through the observation of water 18O isotopologue spectra. In all the clusters, at least one water molecule, located close to the axis of the 15C5 ring, interacts through two simultaneous hydrogen bonds to the endocyclic oxygen atoms. This interaction reshapes the 15C5 ring to reduce its rich conformational landscape to only two open structures, related to those found in complexes with Li+ or Na+ ions. In the most abundant 15C5‐w2 form, the two water molecules repeat the same interaction scheme while binding to opposite sides of the ring. In the second most abundant dihydrated form the two water molecules lie on the same side of the ring. This finding is exceptionally rare because water‐water interactions typically prevail over the formation of additional solutewater contacts, and it showcases the particular binding features of crown ethers. Ministerio de economia, industria y competitividad CTQ2016-75253-P application/pdf spa Royal Society of Chemistry info:eu-repo/semantics/openAccess Royal Society of Chemistry Espectroscopía de rotación Quimica crown ether 15c5 microsolvation rotational spectroscopy Water cluster structure 23 Química 2301.13 Espectroscopia de Microondas 2307 Química Física Water induces the same crown shapes as Li+ or Na+ in 15-crown-5 ether: a broadband rotational study info:eu-repo/semantics/article info:eu-repo/semantics/draft https://pubs.rsc.org/en/content/articlelanding/2019/cp/c8cp05552a#!divAbstract SI THUMBNAIL 15c5-PCCP_2018.pdf.jpg 15c5-PCCP_2018.pdf.jpg IM Thumbnail image/jpeg 2277 https://uvadoc.uva.es/bitstream/10324/46300/3/15c5-PCCP_2018.pdf.jpg de5ef7dcbddf07b12d51b8038f023af6 MD5 3 LICENSE license.txt license.txt text/plain 3926 https://uvadoc.uva.es/bitstream/10324/46300/2/license.txt 017313583e37a1e4d1253e1ef6c66c6c MD5 2 ORIGINAL 15c5-PCCP_2018.pdf 15c5-PCCP_2018.pdf Artículo sometido application/pdf 388058 https://uvadoc.uva.es/bitstream/10324/46300/1/15c5-PCCP_2018.pdf dba9e24a9e98d9f7a4b876e82ccab96f MD5 1 10324/46300 oai:uvadoc.uva.es:10324/46300 2025-09-17 09:03:38.416 UVaDOC repositorio@uva.es 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