Fig. 5. Experimental Cr K-edge XAS spectra for 2 compared to (a) the calculated spectra for Cr(TBOS)2(XyNC)n (n = 0–4). The structures were obtained by removing XyNC ligands from the DFT-optimized Cr(TBOS)2(XyNC)4 structure in a LS state without subsequent relaxation. (b) Calculated Cr K-edge XAS spectra for Cr(TBOS)2(XyNC)4−n(THF)n (n = 0–4). The structures with different ligand environments were obtained by replacing THF with XyNC ligands in the initial structure with subsequent DFT geometry optimization in the LS state.
