Improved ionization energies for the two isomers of phenylpropargyl radical

Fabian Holzmeier; Melanie Lang; Patrick Hemberger; Ingo Fischer

doi:10.1002/cphc.201402446

Improved ionization energies for the two isomers of phenylpropargyl radical

Chemphyschem. 2014 Nov 10;15(16):3489-92. doi: 10.1002/cphc.201402446. Epub 2014 Aug 8.

Authors

Fabian Holzmeier¹, Melanie Lang, Patrick Hemberger, Ingo Fischer

Affiliation

¹ Institute of Physical and Theoretical Chemistry, University of Würzburg, Am Hubland, 97074 Würzburg (Germany).

PMID: 25111244
DOI: 10.1002/cphc.201402446

Abstract

The ionization of two resonantly stabilized radicals, namely 1-phenylpropargyl (1PPR) and 3-phenylpropargyl (3PPR) are reinvestigated applying vacuum ultraviolet synchrotron radiation and threshold photoelectron spectroscopy. Ionization energies of 7.24±0.02 and 7.25±0.01 eV are obtained for 1 and 3PPR respectively, which compare well with ab initio calculations. The quality of the spectra are significantly improved mostly due to the application of a new high-photon-flux grating available at the VUV-beamline of Swiss Light Source. Resolved vibrational features are assigned according to a Franck-Condon approach.

Keywords: combustion; ionization potentials; photoelectron spectroscopy; radicals; reactive intermediates.