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The electronic structure of TEMPO, its cation and anion

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Publication date 2013
Author Kubala Dušan, Regeta Khrystyna, Janečková Radmila, Fedor Juraj, Grimme Stefan, Hansen Andreas, Nesvadba Peter, Allan Michael,
Project Chemical and Physical Processes from Electron-Molecule Interactions
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Original article (peer-reviewed)

Journal Molecular Physics
Volume (Issue) 488
Page(s) 2033
Title of proceedings Molecular Physics
DOI 10.1080/00268976.2013.781695

Open Access

Abstract

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 sigma* 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) pi* 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.
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