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Competition between Water–Water Hydrogen Bonds and Water–π Bonds in Pyrene–Water Cluster Anions

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. A 2024, 128, 14, 2772-2781
    A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters

    Competition between Water–Water Hydrogen Bonds and Water–π Bonds in Pyrene–Water Cluster Anions
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    • Heinrich Salzmann
      Heinrich Salzmann
      JILA, University of Colorado, Boulder, Colorado 80309-0440, United States
      Department of Chemistry, University of Colorado, Boulder, Colorado 80309-0215, United States
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    • Anne P. Rasmussen
      Anne P. Rasmussen
      JILA, University of Colorado, Boulder, Colorado 80309-0440, United States
      Department of Physics and Astronomy, Aarhus University, 8000 Aarhus, Denmark
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    • Joel D. Eaves
      Joel D. Eaves
      Department of Chemistry, University of Colorado, Boulder, Colorado 80309-0215, United States
      More by Joel D. Eaves
      Orcidhttps://orcid.org/0000-0002-9371-1703
    • J. Mathias Weber*
      J. Mathias Weber
      JILA, University of Colorado, Boulder, Colorado 80309-0440, United States
      Department of Chemistry, University of Colorado, Boulder, Colorado 80309-0215, United States
      *Email: [email protected]
      More by J. Mathias Weber
      Orcidhttps://orcid.org/0000-0002-5493-5886
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2024, 128, 14, 2772–2781
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    https://doi.org/10.1021/acs.jpca.4c00997
    Published April 2, 2024
    Copyright © 2024 American Chemical Society
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    Abstract

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    We present infrared spectra and density functional theory calculations of hydrated pyrene anion clusters with up to four water molecules. The experimental spectra were acquired by using infrared Ar messenger photodissociation spectroscopy. Water molecules form clusters on the surface of the pyrene, forming hydrogen bonds with the π-system. The structures of the water clusters and their interaction with the π-system are encoded in OH stretching vibrational modes. We find that the interactions between water molecules are stronger than the interactions between water molecules and the π-system. While all clusters show multiple conformers, three- and four-membered rings are the lowest energy structures in the larger hydrates.

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpca.4c00997.

    • Mass spectrum of anionic pyrene and its hydrated clusters; experimental and calculated spectra of the Py– dihydrate; top and side view of Py–·(H2O)2 conformers; soft modes of the lowest energy conformer of Py–·(H2O)2; experimental and calculated spectra of the Py– trihydrate; top and side view of Py–·(H2O)3 conformers; experimental and calculated spectra of the Py– tetrahydrate; top and side view of Py–·(H2O)4 conformers; patterns of motion of the symmetric OH-stretching modes in conformer 4A; and coordinates of selected conformers (PDF)

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2024, 128, 14, 2772–2781
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpca.4c00997
    Published April 2, 2024
    Copyright © 2024 American Chemical Society
    Request reuse permissions

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