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Photoelectron Spectrum and Energetics of the meta-Xylylene Diradical

Journal Article


Abstract


  • The meta-xylylene diradical m-C 8 H 8 is a prototypical organic triplet that represents a building block for organic molecule-based magnets and also serves as a model compound for test and refinement of quantum chemical calculations. Flash vacuum pyrolysis of 1,3-bis-iodomethyl-benzene (m-C 8 H 8 I 2 ) produces m-C 8 H 8 in gas phase; we used photoelectron spectroscopy to probe the first two electronic states of the radical cation, and resolve the vibrational fine structure of the ground state band. The determined adiabatic ionization energy of m-C 8 H 8 is (7.27 ± 0.01) eV. Heat of formation of the diradical was established measuring C-I bond dissociation thresholds in the precursor cation and utilizing a thermochemical cycle to yield ΔH f,298K = (325 ± 8) kJ mol -1 , ca. 10 kJ mol -1 below the previous value.

Authors


  •   Steglich, Mathias (external author)
  •   Custodis, Victoria (external author)
  •   Trevitt, Adam J.
  •   da Silva, Gabriel (external author)
  •   Bodi, A (external author)
  •   Hemberger, Patrick (external author)

Publication Date


  • 2017

Citation


  • Steglich, M., Custodis, V. B. F., Trevitt, A. J., daSilva, G., Bodi, A. & Hemberger, P. (2017). Photoelectron Spectrum and Energetics of the meta-Xylylene Diradical. Journal of the American Chemical Society, 139 (41), 14348-14351.

Scopus Eid


  • 2-s2.0-85031709886

Number Of Pages


  • 3

Start Page


  • 14348

End Page


  • 14351

Volume


  • 139

Issue


  • 41

Place Of Publication


  • United States

Abstract


  • The meta-xylylene diradical m-C 8 H 8 is a prototypical organic triplet that represents a building block for organic molecule-based magnets and also serves as a model compound for test and refinement of quantum chemical calculations. Flash vacuum pyrolysis of 1,3-bis-iodomethyl-benzene (m-C 8 H 8 I 2 ) produces m-C 8 H 8 in gas phase; we used photoelectron spectroscopy to probe the first two electronic states of the radical cation, and resolve the vibrational fine structure of the ground state band. The determined adiabatic ionization energy of m-C 8 H 8 is (7.27 ± 0.01) eV. Heat of formation of the diradical was established measuring C-I bond dissociation thresholds in the precursor cation and utilizing a thermochemical cycle to yield ΔH f,298K = (325 ± 8) kJ mol -1 , ca. 10 kJ mol -1 below the previous value.

Authors


  •   Steglich, Mathias (external author)
  •   Custodis, Victoria (external author)
  •   Trevitt, Adam J.
  •   da Silva, Gabriel (external author)
  •   Bodi, A (external author)
  •   Hemberger, Patrick (external author)

Publication Date


  • 2017

Citation


  • Steglich, M., Custodis, V. B. F., Trevitt, A. J., daSilva, G., Bodi, A. & Hemberger, P. (2017). Photoelectron Spectrum and Energetics of the meta-Xylylene Diradical. Journal of the American Chemical Society, 139 (41), 14348-14351.

Scopus Eid


  • 2-s2.0-85031709886

Number Of Pages


  • 3

Start Page


  • 14348

End Page


  • 14351

Volume


  • 139

Issue


  • 41

Place Of Publication


  • United States