Fig. 2: Fe Kα/Kβ XES electronic state and ligand dependence. | Nature Communications

Fig. 2: Fe Kα/Kβ XES electronic state and ligand dependence.

From: Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering

Fig. 2

a Kβ and b Kα XES difference spectra (S—nominal spin of the Fe center; bpy = 2,2′-bipyridine, Pc = phtalocyanine, acac = acetylacetone). (Lower level) XES difference spectra of model S = 0 complexes with various ligands (blue, cyan, gray and green lines). (Middle level) Kβ XES difference spectra (black lines) and Kα difference intensities (black/cyan dots) of MLCT (S = 0.5) excited states as retrieved from the XES population kinetics fitting described in the main text, compared with the S = 0.5 model spectra (red and orange lines). (Upper level) Similar comparison for the 3MC (S = 1) [Fe(bmip)2]2+ spectra/intensities and the S = 1 (magenta lines) and S = 2 (cyan lines) model spectra. Shaded areas (a) and error bars (b) correspond to the fits with excitation yield within the range of 74–94%. Difference spectra are calculated by subtracting the ground state spectrum of [Fe(bmip)2]2+ (S = 0). Complete model spectra are included in the Supplementary Note 1.

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