Capturing the Elusive Water Trimer from the Stepwise Growth of Water on the 
Surface of the Polycyclic Aromatic Hydrocarbon Acenaphthene

Steber, A. L.; Pérez, C.; Temelso, B.; Shields, G. C.; Rijs, A. M.; Pate, B. H.; Kisiel, Z.; Schnell, M.

doi:10.1021/acs.jpclett.7b02695

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Capturing the Elusive Water Trimer from the Stepwise Growth of Water on the Surface of the Polycyclic Aromatic Hydrocarbon Acenaphthene

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Steber, A. L.
Deutsches Elektronen-Synchrotron;
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Institut für Physikalische Chemie, Christian-Albrechts-Universität zu Kiel;
The Hamburg Centre for Ultrafast Imaging;

/persons/resource/persons188136

Pérez, C.
Deutsches Elektronen-Synchrotron;
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Institut für Physikalische Chemie, Christian-Albrechts-Universität zu Kiel;
The Hamburg Centre for Ultrafast Imaging;

/persons/resource/persons22077

Schnell, M.
Deutsches Elektronen-Synchrotron;
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Institut für Physikalische Chemie, Christian-Albrechts-Universität zu Kiel;
The Hamburg Centre for Ultrafast Imaging;

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https://dx.doi.org/10.1021/acs.jpclett.7b02695
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Citation

Steber, A. L., Pérez, C., Temelso, B., Shields, G. C., Rijs, A. M., Pate, B. H., et al. (2017). Capturing the Elusive Water Trimer from the Stepwise Growth of Water on the Surface of the Polycyclic Aromatic Hydrocarbon Acenaphthene. The Journal of Physical Chemistry Letters, 8(23), 5744-5750. doi:10.1021/acs.jpclett.7b02695.

Cite as: https://hdl.handle.net/21.11116/0000-0001-F5E2-B

Abstract

Polycyclic aromatic hydrocarbons (PAHs) are key players in reaction chemistry. While it is postulated that they serve as a basis for ice grains, there has been no direct detection of PAHs in astronomical environments. We aim to investigate the hydration of PAHs to set a foundation for the future exploration of potential ice formation pathways. We report results from chirped pulse Fourier transform microwave spectroscopy and quantum-chemical calculations for the PAH acenaphthene and acenaphthene complexed with up to four water molecules. The acenaphthene–(H2O)3 complex is of particular interest as the elusive cyclic water trimer was observed. It appears in a slightly distorted configuration when compared with the pure water trimer. This is explained by hydrogen-bond net cooperativity effects. Binding energies for the complexes are presented. Our results provide insight into the onset of complex aggregation that could be occurring in extraterrestrial environments as part of ice grain formation.