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- W2160339293 abstract "We report a combined experimental and theoretical study of the low-lying electronic states of cyclopentadienone (C5H4O). The cyclopentadienone anion (C5H4O–) was generated in the gas phase via reaction of atomic oxygen radical anions (O–) with cyclopentanone (C5H8O). Photoelectron imaging was used to gain access to the first three electronic states of C5H4O, including the X 1A1 ground state and the 3B2 and 3A2 excited states. The first two state assignments are supported by the Franck–Condon simulations of the vibrational progressions observed in the X 1A1 and 3B2 bands in the photoelectron spectra. The adiabatic electron affinity of cyclopentadienone in the ground state is determined to be EA(X 1A1) = 1.06 ± 0.01 eV, and the corresponding values for the first two excited states are EA(3B2) = 2.56 ± 0.02 eV and EA(3A2) = 3.45 ± 0.01 eV. These experimental determinations are in excellent agreement with the CCSD(T) theory predictions, lending further confidence to the above state assignments. On the basis of these results, the lowest singlet–triplet splitting (between the X 1A1 and 3B2 states) in cyclopentadienone is ΔES–T = 1.50 ± 0.02 eV." @default.
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- W2160339293 date "2014-08-15" @default.
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- W2160339293 title "Low-Lying Electronic States of Cyclopentadienone" @default.
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- W2160339293 doi "https://doi.org/10.1021/jp506237u" @default.
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