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Experimental and theoretical studies of the electronic structure and the ionization and dissociation processes of trifluoromethyl peroxynitrate

Journal of Chemical Physics, ISSN: 0021-9606, Vol: 126, Issue: 18, Page: 184301
2007
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In this work, we present a complete study of the ionization and dissociation processes for trifluoromethyl peroxynitrate (C F3 OON O2). C F3 OON O2 was generated by UV photolysis of a mixture of (C F3 CO)2 O, N O2, and O2. The product was detected and characterized by the photoelectron spectroscopy (PES) and photoionization mass spectroscopy (PIMS). The geometric and electronic structures of C F3 OON O2 were investigated by the combination of experiments and the density functional and ab initio calculations. It is worthwhile mentioning that drastic changes occur in the geometry of C F3 OON O2 after ionization. Due to the removal of one electron from the O-N bond, the COON dihedral angle changes to 180° and as a result, the nonplanar structure becomes planar. And the O-N single bond length increases remarkably, with the positive charge most localized on the N O2 moiety. The experimental first vertical ionization potential is 12.39 eV. Based on the calculated bond dissociation energies, the dissociation pathway was predicted. The calculated results explain the ion intensities observed in the photoionization mass spectrum. The dissociation of O-N single bond is found to be the most favored of the possible dissociation paths for C F3 OON O2+. © 2007 American Institute of Physics.

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