Threshold Photoelectron Spectra of Combustion Relevant C4H5 and C4H7 Isomers

Melanie Lang; Fabian Holzmeier; Patrick Hemberger; Ingo Fischer

doi:10.1021/acs.jpca.5b02153

Threshold Photoelectron Spectra of Combustion Relevant C4H5 and C4H7 Isomers

J Phys Chem A. 2015 Apr 30;119(17):3995-4000. doi: 10.1021/acs.jpca.5b02153. Epub 2015 Apr 17.

Authors

Melanie Lang¹, Fabian Holzmeier¹, Patrick Hemberger², Ingo Fischer¹

Affiliations

¹ †Institute of Physical and Theoretical Chemistry, University of Würzburg, Am Hubland, D-97074 Würzburg.
² ‡Molecular Dynamics Group, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland.

PMID: 25849449
DOI: 10.1021/acs.jpca.5b02153

Abstract

Threshold photoelectron spectra of combustion relevant C4H5 isomers, 2-butyn-1-yl and 1-butyn-3-yl, and C4H7 isomers, 1-methylallyl and 2-methylallyl, have been recorded using vacuum ultraviolet synchrotron radiation. Adiabatic ionization energies (IEad) have been determined by assigning spectroscopic transitions in mass-selected threshold photoelectron spectra aided by Franck-Condon simulations. The following values were obtained: (7.97 ± 0.02) eV (1-butyn-3-yl), (7.94 ± 0.02) eV (2-butyn-1-yl), (7.48 ± 0.01) eV (1-E-methylallyl), (7.59 ± 0.01) eV (1-Z-methylallyl), and (7.88 ± 0.01) eV (2-methylallyl). Good agreement with CBS-QB3 calculations and simulations could be achieved.