Photoelectron spectroscopy of deprotonated benzonitrile

Ashworth, Eleanor K. and Bull, James N. ORCID: https://orcid.org/0000-0003-0953-1716 (2024) Photoelectron spectroscopy of deprotonated benzonitrile. The Journal of Chemical Physics, 161 (11). ISSN 0021-9606

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Abstract

The recent discovery of cyano-substituted aromatic and two-ring polycyclic aromatic hydrocarbon molecules in Taurus Molecular Cloud-1 has prompted questions on how the electronic structure and excited-state dynamics of these molecules are linked with their existence and abundance. Here, we report a photodetachment and frequency- and angle-resolved photoelectron spectroscopy study of jet-cooled para-deprotonated benzonitrile (p-[Bzn-H]−). The adiabatic detachment energy was determined as 1.70 ± 0.01 eV, in good agreement with CCSD(T)/aug-cc-pVTZ calculations. The spectra across the first few electron-volts above threshold are dominated by prompt autodetachment processes associated with excitation of at least five short-lived (tens of femtoseconds) temporary anion shaped resonances since excitation cross sections are several orders of magnitude larger than direct photodetachment cross sections. The photoexcitation vibronic profile is dominated by a ≈640 cm−1 ring deformation mode. [Bzn-H]− lacks a valence-localized excited state situated below the detachment threshold and does not exhibit thermionic emission following excitation of the temporary anion resonances. Thus, [Bzn-H]− is unlikely to be stable in many interstellar environments.

Item Type: Article
Faculty \ School: Faculty of Science
Faculty of Science > School of Chemistry, Pharmacy and Pharmacology
UEA Research Groups: Faculty of Science > Research Groups > Centre for Photonics and Quantum Science
Faculty of Science > Research Groups > Chemistry of Light and Energy
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Depositing User: LivePure Connector
Date Deposited: 19 Sep 2024 10:30
Last Modified: 30 Sep 2024 11:30
URI: https://ueaeprints.uea.ac.uk/id/eprint/96773
DOI: 10.1063/5.0231206

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