RT info:eu-repo/semantics/article
T1 Quantum tunneling facilitates water motion across the surface of phenanthrene
A1 Loru, Donatella
A1 Steber, Amanda Lee
A1 Pérez Cuadrado, Cristobal
A1 Obenchain, Daniel A.
A1 Temelso, Berhane
A1 López Alonso, Juan Carlos
A1 Schnell, Melanie
K1 Química Física
K1 Espectroscopía de Rotación
K1 Espectroscopía Molecular
K1 chorros supersónicos
K1 Microsolvatacion
K1 Grafeno
K1 ROTATIONAL SPECTROSCOPY
K1 GRAPHENE
K1 SPECTRA
K1 COMPLEX
K1 2210.20
K1 2206.07 Espectroscopia Molecular
AB Quantum tunneling is a fundamental phenomenon that plays a pivotal role in the motion and interaction of atoms and molecules. In particular, its influence in the interaction between water molecules and carbon surfaces can have significant implications for a multitude of fields ranging from atmospheric chemistry to separation technologies. Here, we unveil at the molecular level the complex motion dynamics of a single water molecule on the planar surface of the polycyclic aromatic hydrocarbon phenanthrene, which was used as a small-scale carbon surface-like model. In this system, the water molecule interacts with the substrate through weak O–H···π hydrogen bonds, in which phenanthrene acts as the hydrogen-bond acceptor via the high electron density of its aromatic cloud. The rotational spectrum, which was recorded using chirped-pulse Fourier transform microwave spectroscopy, exhibits characteristic line splittings as dynamical features. The nature of the internal dynamics was elucidated in great detail with the investigation of the isotope-substitution effect on the line splittings in the rotational spectra of the H218O, D2O, and HDO isotopologues of the phenanthrene–H2O complex. The spectral analysis revealed a complex internal dynamic showing a concerted tunneling motion of water involving its internal rotation and its translation between the two equivalent peripheral rings of phenanthrene. This high-resolution spectroscopy study presents the observation of a tunneling motion exhibited by the water monomer when interacting with a planar carbon surface with an unprecedented level of detail. This can serve as a small-scale analogue for water motions on large aromatic surfaces, i.e., large polycyclic aromatic hydrocarbons and graphene.
PB American Chemical Society
SN 0002-7863
YR 2023
FD 2023-07-26
LK https://uvadoc.uva.es/handle/10324/74578
UL https://uvadoc.uva.es/handle/10324/74578
LA spa
NO Journal of the American Chemical Society, julio 2023, vol. 145, n. 31, p. 17201-17210
NO Producción Científica
DS UVaDOC
RD 06-abr-2025