期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 124, 期 8, 页码 1603-1609出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.0c00803
关键词
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资金
- Engineering and Physical Sciences Research Council (EPSRC)
- University of Nottingham Propulsion Futures Beacon
- Swedish Research Council (VR)
- Swedish Energy Agency (Energimyndigheten)
- Swedish Foundation for Strategic Research (SSF)
- Knut and Alice Wallenberg Foundation (KAW)
- NanoLund
- eSSENCE
- Carl Tryggers stiftelse
- Crafoord Stiftelse
- Alexander von Humboldt Foundation
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.
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