Formation of Water Networks on Anionic Perylene

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

doi:10.1021/acs.jpca.5c00569

Formation of Water Networks on Anionic Perylene

Journal Article · Wed May 07 00:00:00 EDT 2025 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.5c00569· OSTI ID:2569381

Salzmann, Heinrich ^[1]; LeMessurier, Natalie ^[1]; ^[1]; ^[1]

University of Colorado, Boulder, CO (United States)

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. Here, 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.

View Accepted Manuscript (DOE)

Research Organization:: Chicago Office, Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0021387

OSTI ID:: 2569381

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 20 Vol. 129; ISSN 1089-5639; ISSN 1520-5215

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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