Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.

نویسندگان

  • Nora Jenny Vollmers
  • Patrick Müller
  • Alexander Hoffmann
  • Sonja Herres-Pawlis
  • Martin Rohrmüller
  • Wolf Gero Schmidt
  • Uwe Gerstmann
  • Matthias Bauer
چکیده

High-energy-resolution-fluorescence-detected X-ray absorption near-edge structure (HERFD-XANES) spectroscopy is shown to be a sensitive tool to investigate the electronic changes of copper complexes induced by geometric distortions caused by the ligand backbone as a model for the entatic state. To fully exploit the information contained in the spectra gained by the high-energy-resolution technique, (time-dependent) density functional theory calculations based on plane-wave and localized orbital basis sets are performed, which in combination allow the complete spectral range from the prepeak to the first resonances above the edge step to be covered. Thus, spectral changes upon oxidation and geometry distortion in the copper N-(1,3-dimethylimidazolidin-2-ylidene)quinolin-8-amine (DMEGqu) complexes [CuI(DMEGqu)2](PF6) and [CuII(DMEGqu)2](OTf)2·MeCN can be accessed.

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عنوان ژورنال:
  • Inorganic chemistry

دوره 55 22  شماره 

صفحات  -

تاریخ انتشار 2016