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Jens Uhlig. Portrait.

Jens Uhlig

Senior lecturer

Jens Uhlig. Portrait.

Site-Selective Orbital Interactions in an Ultrathin Iron-Carbene Photosensitizer Film

Author

  • Robert H. Temperton
  • Nils W. Rosemann
  • Meiyuan Guo
  • Niclas Johansson
  • Lisa A. Fredin
  • Om Prakash
  • Kenneth Wärnmark
  • Karsten Handrup
  • Jens Uhlig
  • Joachim Schnadt
  • Petter Persson
Show all

Summary, in English

We present the first experimental study of the frontier orbitals in an ultrathin film of the novel hexa-carbene photosensitizer [Fe(btz)3]3+, where btz is 3,3′-dimethyl-1,1′-bis(p-tolyl)-4,4′-bis(1,2,3-triazol-5-ylidene). Resonant photoelectron spectroscopy (RPES) was used to probe the electronic structure of films where the molecular and oxidative integrities had been confirmed with optical and X-ray spectroscopies. In combination with density functional theory calculations, RPES measurements provided direct and site-selective information about localization and interactions of occupied and unoccupied molecular orbitals. Fe 2p, N 1s, and C 1s measurements selectively probed the metal, carbene, and side-group contributions revealing strong metal-ligand orbital mixing of the frontier orbitals. This helps explain the remarkable photophysical properties of iron-carbenes in terms of unconventional electronic structure properties and favorable metal-ligand bonding interactions - important for the continued development of these type of complexes toward light-harvesting and light-emitting applications.

Department/s

  • Centre for Analysis and Synthesis
  • NanoLund: Centre for Nanoscience
  • Chemical Physics
  • MAX IV Laboratory
  • Synchrotron Radiation Research
  • Computational Chemistry
  • eSSENCE: The e-Science Collaboration

Publishing year

2020-02-27

Language

English

Pages

1603-1609

Publication/Series

Journal of Physical Chemistry A

Volume

124

Issue

8

Document type

Journal article

Publisher

The American Chemical Society (ACS)

Topic

  • Atom and Molecular Physics and Optics
  • Inorganic Chemistry
  • Physical Chemistry (including Surface- and Colloid Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 1089-5639