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

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 o...

Celý popis

Uložené v:
Podrobná bibliografia
Vydané v:Molecular physics Ročník 123; číslo 2
Hlavní autori: Powis, I., Shaw, D. A., Townsend, D., Holland, D. M. P.
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: Abingdon Taylor & Francis 17.01.2025
Taylor & Francis Ltd
Predmet:
Absorption cross sections
Absorption spectra
Benzene
Charge transfer
charge transfer processes
Electric dipoles
Excitation
Forbidden transitions
Hydrocarbons
Imidazole
imidazoles
natural transition orbitals
Oscillator strengths
Photoabsorption
Photoabsorption spectra
Photoexcitation
Rydberg states
Synchrotron radiation
ISSN:0026-8976, 1362-3028
On-line prístup:Získať plný text
Tagy: Pridať tag
Žiadne tagy, Buďte prvý, kto otaguje tento záznam!
Popis
Shrnutí: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 1e 1g → 1e 2u 1B 2u electric dipole-forbidden transition in benzene.
Bibliografia:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2024.2353878