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

Heinrich Salzmann; Anne P. Rasmussen; Joel D. Eaves; J. Mathias Weber

doi:10.1021/acs.jpca.4c00997

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

Heinrich Salzmann, Anne P. Rasmussen, Joel D. Eaves, J. Mathias Weber^*

^*Corresponding author for this work

Department of Physics and Astronomy

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

Abstract

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.

Original language	English
Journal	Journal of Physical Chemistry A
Volume	128
Issue	14
Pages (from-to)	2772-2781
Number of pages	10
ISSN	1089-5639
DOIs	https://doi.org/10.1021/acs.jpca.4c00997
Publication status	Published - 11 Apr 2024

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10.1021/acs.jpca.4c00997

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title = "Competition between Water-Water Hydrogen Bonds and Water-π Bonds in Pyrene-Water Cluster Anions",

abstract = "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.",

author = "Heinrich Salzmann and Rasmussen, {Anne P.} and Eaves, {Joel D.} and Weber, {J. Mathias}",

note = "Publisher Copyright: {\textcopyright} 2024 American Chemical Society.",

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language = "English",

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journal = "Journal of Physical Chemistry A",

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Competition between Water-Water Hydrogen Bonds and Water-π Bonds in Pyrene-Water Cluster Anions. / Salzmann, Heinrich; Rasmussen, Anne P.; Eaves, Joel D. et al.
In: Journal of Physical Chemistry A, Vol. 128, No. 14, 11.04.2024, p. 2772-2781.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

TY - JOUR

T1 - Competition between Water-Water Hydrogen Bonds and Water-π Bonds in Pyrene-Water Cluster Anions

AU - Salzmann, Heinrich

AU - Rasmussen, Anne P.

AU - Eaves, Joel D.

AU - Weber, J. Mathias

PY - 2024/4/11

Y1 - 2024/4/11

N2 - 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.

AB - 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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U2 - 10.1021/acs.jpca.4c00997

DO - 10.1021/acs.jpca.4c00997

M3 - Journal article

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AN - SCOPUS:85189545268

SN - 1089-5639

VL - 128

SP - 2772

EP - 2781

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 14

ER -

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

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