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Issue 22, 2014
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Characterisation of the electronic structure of some stable nitroxyl radicals using variable energy photoelectron spectroscopy

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Abstract

The photoionization of three stable nitroxyl radicals has been studied in the valence and core regions using synchrotron radiation. We observed different variations of the relative band intensities with the photon energy for two pyrrolidine nitroxyls (nitroxyl8 and nitroxyl9) in the valence ionization region. This is due to strong intramolecular interactions between the amide substituent and the ring π-orbital when present. In the core ionization region we observed chemical shifts which were consistent with the relative electron affinities of different atoms. We also observed the multiplet splitting of core level binding energies in the final ionic states. The core electron binding energies calculated via the restricted open shell Hartree–Fock based ΔSCF method exhibit good agreement with the experimental core ionization bands and with the assignment of the spectra by empirical analysis.

Graphical abstract: Characterisation of the electronic structure of some stable nitroxyl radicals using variable energy photoelectron spectroscopy

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Publication details

The article was received on 27 Feb 2014, accepted on 01 Apr 2014 and first published on 02 Apr 2014


Article type: Paper
DOI: 10.1039/C4CP00867G
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2014,16, 10734-10742
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    Characterisation of the electronic structure of some stable nitroxyl radicals using variable energy photoelectron spectroscopy

    B. Kovač, I. Ljubić, A. Kivimäki, M. Coreno and I. Novak, Phys. Chem. Chem. Phys., 2014, 16, 10734
    DOI: 10.1039/C4CP00867G

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