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The electronic structure of TEMPO, its cation and anion

  • Kubala, D. Département de Chimie, Université de Fribourg, Switzerland
  • Regeta, K. Département de Chimie, Université de Fribourg, Switzerland
  • Janečková, Radmila Département de Chimie, Université de Fribourg, Switzerland
  • Fedor, Juraj Département de Chimie, Université de Fribourg, Switzerland
  • Grimme, S. Mulliken Center for Theoretical Chemistry, Institut für Physikalische und TheoretischeChemie der Universität Bonn, Germany
  • Hansen, A. Mulliken Center for Theoretical Chemistry, Institut für Physikalische und TheoretischeChemie der Universität Bonn, Germany
  • Nesvadba, P. BASF Schweiz AG, Basel, Switzerland
  • Allan, Michael Département de Chimie, Université de Fribourg, Switzerland
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    01.03.2013
Published in:
  • Molecular Physics. - 2013, vol. 111, no. 14-15, p. 2033-2040
TEMPO
electron energy-loss spectroscopy
EELS
photoelectron spectroscopy
dissociative electron attachment
TDDFT calculations
Rydberg states
English The electronic structure of TEMPO (2,2,6,6-Tetramethylpiperidine-N-oxyl) and its cation and anion were studied experimentally using the electron spectroscopy techniques, dissociative electron attachment (DEA) spectroscopy, electron energy-loss spectroscopy, measurement of elastic and vibrational excitation (VE) cross sections and HeI photoelectron spectroscopy. The experiments were supplemented by quantum-chemical calculations of excitation energies, ionisation potential and the Franck–Condon profile of the first photoelectron band. Electron energy-loss spectra were recorded up to 12 eV and revealed a number of bands that were assigned to two valence and a number of Rydberg transitions. VE cross sections reveal a broad band in the 3–12 eV range, assigned to σ* shape resonances and signals in the 0–1 eV range, assigned to a shape resonance corresponding to a temporary capture of the incident electron in the (already singly occupied) π* orbital. Narrow threshold peaks in the VE cross sections are assigned to dipole-bound resonances. The major DEA fragment was found to be O−, with bands at 5.0 and 6.87 eV, assigned to core excited resonances.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/302877
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