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  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., 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.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-F5E2-B Version Permalink: http://hdl.handle.net/21.11116/0000-0001-F5E3-A
Genre: Journal Article

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https://dx.doi.org/10.1021/acs.jpclett.7b02695 (Publisher version)
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 Creators:
Steber, A. L.1, 2, 3, 4, Author              
Pérez, C.1, 2, 3, 4, Author              
Temelso, B.5, Author
Shields, G. C.5, Author
Rijs, A. M.6, Author
Pate, B. H.7, Author
Kisiel, Z.8, Author
Schnell, M.1, 2, 3, 4, Author              
Affiliations:
1Deutsches Elektronen-Synchrotron, ou_persistent22              
2Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938292              
3Institut für Physikalische Chemie, Christian-Albrechts-Universität zu Kiel, ou_persistent22              
4The Hamburg Centre for Ultrafast Imaging, ou_persistent22              
5Provost’s Office and Department of Chemistry, Furman University, ou_persistent22              
6Radboud University, Institute for Molecules and Materials, FELIX Laboratory, ou_persistent22              
7Department of Chemistry, University of Virginia, Charlottesville, ou_persistent22              
8Institute of Physics, Polish Academy of Sciences, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 2017-10-112017-11-072017-11-072017-12-07
 Publication Status: Published in print
 Pages: 7
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jpclett.7b02695
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Title: The Journal of Physical Chemistry Letters
  Abbreviation : J. Phys. Chem. Lett.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 8 (23) Sequence Number: - Start / End Page: 5744 - 5750 Identifier: CoNE: /journals/resource/1948-7185