Electronic structure and excited state properties of iron carbene photosensitizers - A combined X-ray absorption and quantum chemical investigation

Summary, in English

The electronic structure and excited state properties of a series of iron carbene photosensitizers are elucidated through a combination of X-ray absorption measurements and density functional theory calculations. The X-ray absorption spectra are discussed with regard to the unusual bonding environment in these carbene complexes, highlighting the difference between ferrous and ferric carbene complexes. The valence electronic structure of the core excited FeIII-3d5 complex is predicted by calculating the properties of a CoIII-3d6 carbene complex using the Z+1 approximation. Insight is gained into the potential of sigma-donating ligands as strategy to tune properties for light harvesting applications.

• Author: Fredric Ericson; Alireza Honarfar; Om Prakash; Hideyuki Tatsuno; Lisa A. Fredin; Karsten Handrup; Pavel Chabera; Olga Gordivska; Kasper S. Kjær; Yizhu Liu; Joachim Schnadt; Kenneth Wärnmark; Villy Sundström; Petter Persson; Jens Uhlig
• Department/s: Computational Chemistry; Chemical Physics; Centre for Analysis and Synthesis; Synchrotron Radiation Research; eSSENCE: The e-Science Collaboration
• Publishing year: 2017-09
• Language: English
• Pages: 559-566
• Publication/Series: Chemical Physics Letters
• Volume: 683
• Links: http://dx.doi.org/10.1016/j.cplett.2017.03.085
• Document type: Journal article
• Publisher: Elsevier
• Topic: Physical Chemistry (including Surface- and Colloid Chemistry); Atom and Molecular Physics and Optics
• Keywords: Iron carbene; Light sensitizer; XANES; Z+1 approximation
• Status: Published
• ISBN/ISSN/Other: ISSN: 0009-2614