Formation of Water Networks on Anionic Perylene

We present infrared photodissociation spectra of hydrated perylene anion clusters with up to four water molecules, as well as electronic structure calculations based on density functional theory. Water molecules form weak hydrogen bonds to the π system of the perylene anion. For clusters with more than one water molecule, water-water hydrogen bonds are formed, which generally appear to be stronger than water-π hydrogen bonds, especially for the trihydrate and tetrahydrate. The resulting water networks exist as water subclusters on the surface of the carbon frame of perylene. We observe temperature-dependent dynamic effects, which highlight large amplitude motions of the water network and the shallowness of the potential energy surfaces governing the structures of these clusters.

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Publication Details

Journal
The Journal of Physical Chemistry A
Published
2025-05-07
DOI
https://doi.org/10.1021/acs.jpca.5c00569
Primary Topic
Spectroscopy and Quantum Chemical Studies
Type
article
Field-Weighted Citation Impact
0.00

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article

Formation of Water Networks on Anionic Perylene

J. Mathias Weber, Joel D. Eaves, Natalie LeMessurier, Heinrich Salzmann
The Journal of Physical Chemistry A
Spectroscopy and Quantum Chemical Studies
article

Formation of Water Networks on Anionic Perylene

J. Mathias Weber, Joel D. Eaves, Natalie LeMessurier, Heinrich Salzmann
article en

Abstract

We present infrared photodissociation spectra of hydrated perylene anion clusters with up to four water molecules, as well as electronic structure calculations based on density functional theory. Water molecules form weak hydrogen bonds to the π system of the perylene anion. For clusters with more than one water molecule, water-water hydrogen bonds are formed, which generally appear to be stronger than water-π hydrogen bonds, especially for the trihydrate and tetrahydrate. The resulting water networks exist as water subclusters on the surface of the carbon frame of perylene. We observe temperature-dependent dynamic effects, which highlight large amplitude motions of the water network and the shallowness of the potential energy surfaces governing the structures of these clusters.

The Journal of Physical Chemistry AVol. 129(20)
Joint Institute for Laboratory Astrophysics (US), University of Colorado System (US)
Office of Advanced Cyberinfrastructure, Basic Energy Sciences
Clean water and sanitation
Openalex Percentile: Top 93%
Spectroscopy and Quantum Chemical Studies
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