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Valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole

Powis, I.; Shaw, D. A.; Townsend, D.; Holland, D. M. P.

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Authors

I. Powis

D. A. Shaw

D. Townsend

D. M. P. Holland



Abstract

The valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole have been studied by employing synchrotron radiation to measure the absolute photoabsorption cross-section of each molecule, from threshold up to an energy of 10.8 eV. Assignments have been proposed for some of the broad absorption bands using calculated transition energies and oscillator strengths. Natural transition orbital plots have allowed the Rydberg and/or valence character of the electronically excited states to be assessed. Some of the calculated transitions in 1-benzylimidazole and 1-phenylimidazole have initial and final orbitals that are analogous to those of transitions in the isolated constituent rings of imidazole and benzene. Other mixed Rydberg/valence transitions, especially those leading to some of the low energy electronically excited states in 1-phenylimidazole, have an initial orbital located on the imidazole ring while valence character in the final orbital is localised on the phenyl ring. Thus, photoexcitation results in charge transfer from the donor site (imidazole) to the acceptor (the phenyl ring) in the nascent ion core of the Rydberg state. In both 1-benzylimidazole and 1-phenylimidazole the lowest energy excited state arises from a transition analogous to the 1e1g → 1e2u 1B2u electric dipole-forbidden transition in benzene.

Citation

Powis, I., Shaw, D. A., Townsend, D., & Holland, D. M. P. (2025). Valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole. Molecular Physics, 123(2), Article e2353878. https://doi.org/10.1080/00268976.2024.2353878

Journal Article Type Article
Acceptance Date May 6, 2024
Online Publication Date Jun 17, 2024
Publication Date 2025
Deposit Date Jun 11, 2024
Publicly Available Date Jun 18, 2024
Journal Molecular Physics
Print ISSN 0026-8976
Electronic ISSN 1362-3028
Publisher Taylor and Francis
Peer Reviewed Peer Reviewed
Volume 123
Issue 2
Article Number e2353878
DOI https://doi.org/10.1080/00268976.2024.2353878
Keywords Photoabsorption spectra; Rydberg states; charge transfer processes; natural transition orbitals; imidazoles
Public URL https://nottingham-repository.worktribe.com/output/36005943
Publisher URL https://www.tandfonline.com/doi/full/10.1080/00268976.2024.2353878
Additional Information Peer Review Statement: The publishing and review policy for this title is described in its Aims & Scope.; Aim & Scope: http://www.tandfonline.com/action/journalInformation?show=aimsScope&journalCode=tmph20; Received: 2024-02-07; Accepted: 2024-05-06; Published: 2024-06-17

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