STRUCTURAL INVESTIGATION OF HYDRATED ANIONIC PYRENE CLUSTERS WITH INFRARED SPECTROSCOPY

Salzmann, Heinrich

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Description

Title

STRUCTURAL INVESTIGATION OF HYDRATED ANIONIC PYRENE CLUSTERS WITH INFRARED SPECTROSCOPY

Author(s)

Salzmann, Heinrich

Contributor(s)

• Weber, J. Mathias
• Eaves, Joel D.
• Rasmussen, Anne P.
• LeMessurier, Natalie

Issue Date

2023-06-19

Keyword(s)

Comparing theory and experiment

Abstract

Hydrated pyrene anions are model systems for microsolvation and hydrogen bonded (H-bonded) networks on charged graphene like materials. Tandem mass spectrometry was employed to collect mass selected messenger-tag and photodis- sociation infrared (IR) spectra. Photodissociation spectra of cold cluster anions of the form C₁₆H₁₀−·(H₂O)n·Ar₂ (n=1-4) losing Argon upon irradiation are compared to spectra of warmer C₁₆H₁₀−·(H₂O)n (n=1-4) cluster anions. Structural and dynamic information about the H-bond network is encoded in OH stretching frequencies. Experimental IR spectra are compared to density functional theory calculations, and various cluster geometries are predicted. Generally, water molecules form H-bonds with other water molecules and with the excess charge in pyrene’s π-system. These binding motifs are compared to the ones found on anionic hydrated naphthalenes.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Handle URL

https://hdl.handle.net/2142/122390

DOI

https://doi.org/10.15278/isms.2023.6943

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