RT info:eu-repo/semantics/article
T1 Rotational spectroscopy pinpoints the tetrahydrate as the onset of water self-aggregation in sevoflurane hydration
A1 Steber, Amanda
A1 Evangelisti, Luca
A1 Lobsiger, Simon
A1 Kisiel, Zbigniew
A1 Pate, Brooks H.
A1 Lesarri Gómez, Alberto Eugenio
A1 Pérez Cuadrado, Cristobal
K1 Chemical structure
K1 Cluster chemistry
K1 Molecular interactions
K1 Molecular structure
K1 Molecules
K1 Noncovalent interactions
K1 23 Química
AB Characterizing the interactions between water and volatile anesthetics at a molecular level is crucial for understanding their mechanisms of action. We employed broadband molecular rotational spectroscopy (CP-FTMW) and extensive isotopic substitution experiments to generate and characterize the stepwise addition of up to four water molecules to the volatile anesthetic sevoflurane, a flexible molecule with multiple binding sites. The substantial amount of isotopic data enabled the conclusive derivation of accurate structural information. The observed structures contain the most stable conformer of the previously identified monomer, with water clusters favorably interacting with the molecule to form an open chain with up to three water molecules. Notably, two isomers were detected for the tetrahydrate, which exhibit a cyclic structure with either a clockwise or anticlockwise orientation, resembling that of the pure water tetramer. The four-water marks a transition where water–water interactions dominate over direct sevoflurane–water interactions driving the assembly of the water network.
PB American Chemical Society
SN 1948-7185
YR 2025
FD 2025
LK https://uvadoc.uva.es/handle/10324/80757
UL https://uvadoc.uva.es/handle/10324/80757
LA eng
NO The Journal of Physical Chemistry Letters, 2025, vol. 16, n. 32, p. 8209-8215
NO Producción Científica
DS UVaDOC
RD 19-dic-2025