Photoionization of pentalene and derivatives

photoelectron spectra, electronic structure, anti-aromaticity. [Display omitted] •Electronic structures of pentalene and derivatives.•Simulated UV photoelectron spectra pentalene and derivatives in the gas phase.•Determination of bandgaps in pentalene derivatives.•Study of substituent effects annula...

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Bibliographic Details
Published in:Journal of photochemistry and photobiology. A, Chemistry. Chemistry., 2024-01, Vol.447, p.115222, Article 115222
Main Author: Novak, Igor
Format: Article
Language:English
Subjects:
Anti-aromaticity
Electronic structure
HOMO-LUMO gaps
Pentalene
Photoelectron spectra
Substituted pentalenes
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Summary:photoelectron spectra, electronic structure, anti-aromaticity. [Display omitted] •Electronic structures of pentalene and derivatives.•Simulated UV photoelectron spectra pentalene and derivatives in the gas phase.•Determination of bandgaps in pentalene derivatives.•Study of substituent effects annulation on aromaticity/anti-aromaticity. The vertical, valence ionization energies for pentalene (C8H6) and some of its derivatives have been calculated as free molecules in the gas phase using high-level ab initio coupled-cluster method: EOM-DLPNO-CCSD. Their valence electronic structures depend on the number, type and position of substituents. We have used the calculated vertical, valence ionization energies to simulate UV photoelectron spectra. HOMO-LUMO gaps and the influence of substituents on ionization energies and electronic structure were also studied. We discuss the antiaromaticity and bis-annulation effects in pentalenes.
ISSN:1010-6030
1873-2666
DOI:10.1016/j.jphotochem.2023.115222