Photoionization of Propargyl and Bromopropargyl Radicals: A Threshold Photoelectron Spectroscopic Study - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry A Année : 2011

Photoionization of Propargyl and Bromopropargyl Radicals: A Threshold Photoelectron Spectroscopic Study

Patrick Hemberger
  • Fonction : Auteur
Melanie Lang
  • Fonction : Auteur
Bastian Noller
  • Fonction : Auteur
Ingo Fischer
  • Fonction : Auteur
Bárbara Cunha de Miranda
  • Fonction : Auteur
Héloïse Soldi-Lose

Résumé

In this Article, we present mass-selected threshold photoelectron spectra of propargyl as well as the 1- and 3-bromopropargyl radicals. The reactive intermediates were produced by flash pyrolysis of suitable precursors and ionized by VUV synchrotron radiation. The TPES of the propargyl radical was simulated using data from a recent high-level computational study. An ionization energy (IE) of 8.71 ± 0.02 eV was obtained, in excellent agreement with computations, but slightly above previous experimental IEs. The pyrolysis of 1,3-dibromopropyne delivers both 1- and 3-bromopropargyl radicals that can be distinguished by their different ionization energies (8.34 and 8.16 eV). To explain the vibrational structure, a Franck−Condon simulation was performed, based on DFT calculations, which can account for all major spectral features. Bromopropargyl photoionizes dissociatively beginning at around 10.1 eV. Cationic excited states of 1- and 3-bromopropargyl were tentatively identified. The dissociative photoionization of the precursor (1,3-dibromopropyne) was also examined, delivering an AE0K (C3H2Br+/C3H2Br2) of 10.6 eV.
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hal-04155800 , version 1 (07-07-2023)

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Patrick Hemberger, Melanie Lang, Bastian Noller, Ingo Fischer, Christian Alcaraz, et al.. Photoionization of Propargyl and Bromopropargyl Radicals: A Threshold Photoelectron Spectroscopic Study. Journal of Physical Chemistry A, 2011, 115 (11), pp.2225-2230. ⟨10.1021/jp112110j⟩. ⟨hal-04155800⟩
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