TY - JOUR
T1 - Photoionization of pentalene and derivatives
AU - Novak, Igor
N1 - Publisher Copyright:
© 2023 The Author(s)
PY - 2024/1/15
Y1 - 2024/1/15
N2 - 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.
AB - 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.
KW - pentalenes
KW - aromaticity
KW - photoelectron spectroscopy
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U2 - 10.1016/j.jphotochem.2023.115222
DO - 10.1016/j.jphotochem.2023.115222
M3 - Article
SN - 1010-6030
VL - 447
SP - 1
EP - 10
JO - Journal of Photochemistry and Photobiology A: Chemistry
JF - Journal of Photochemistry and Photobiology A: Chemistry
M1 - 115222
ER -