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

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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.


Enheter & grupper
Externa organisationer
  • University of Nottingham
  • Lund University

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Oorganisk kemi
Sidor (från-till)1603-1609
Antal sidor7
TidskriftJournal of Physical Chemistry A
Utgåva nummer8
StatusPublished - 2020 feb 27
Peer review utfördJa