RT info:eu-repo/semantics/article
T1 Water induces the same crown shapes as Li+ or Na+ in 15-crown-5 ether: a broadband rotational study
A1 López Alonso, Juan Carlos
A1 Pérez, Cristóbal
A1 Blanco Rodríguez, Susana
A1 Shubert, V. Alvin
A1 Temelso, Berhane
A1 Shields, George C.
A1 Schnell, Melanie
K1 Espectroscopía de rotación
K1 Quimica
K1 crown ether 15c5
K1 microsolvation
K1 rotational spectroscopy
K1 Water cluster
K1 structure
K1 23 Química
K1 2301.13 Espectroscopia de Microondas
K1 2307 Química Física
AB 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 oppositesides 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.
PB Royal Society of Chemistry
SN 1463-9076
YR 2019
FD 2019
LK http://uvadoc.uva.es/handle/10324/46300
UL http://uvadoc.uva.es/handle/10324/46300
LA spa
NO Physical Chemistry Chemical Physics, 2019, 21, 2875-2881
DS UVaDOC
RD 29-abr-2024