Home > Publications database > Quantum tunnelling facilitates the water motion across the surface of phenanthrene > print

001     482830
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024 7 _ |a 10.1021/jacs.3c04281
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100 1 _ |a Loru, Donatella
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245 _ _ |a Quantum tunnelling facilitates the water motion across the surface of phenanthrene
260 _ _ |a Washington, DC
|c 2023
|b ACS Publications
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520 _ _ |a Quantum tunnelling 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 ...$\pi$ 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 H$_2$$^{18}$O, D$_2$O and HDO isotopologues of the phenanthrene-H$_2$O complex. The spectral analysis revealed a complex internal dynamic showing a concerted tunnelling motion of the 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 tunnelling 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.
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700 1 _ |a Steber, Amanda
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700 1 _ |a Perez Cuadrado, Cristobal
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700 1 _ |a Obenchain, Daniel
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700 1 _ |a Temelso, Berhane
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700 1 _ |a Lopez, Juan Carlos
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700 1 _ |a Schnell, Melanie
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773 _ _ |a 10.1021/jacs.3c04281
|g Vol. 145, no. 31, p. 17201 - 17210
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