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. 2021 Sep 3;60(18):14116–14131. doi: 10.1021/acs.inorgchem.1c01503

Figure 6.

Figure 6

Comparison between the experimental (red lines) and calculated (black dotted lines) CD superspectra of (R)-1. Calculations run at the CAM-B3LYP/def2-TZVP//B3LYP-D3/def2-TZVP level with PCM for chloroform, as Boltzmann averages over two conformers of Λ-(R)-1. The parameters used to generate the calculated spectra in each region are given as insets.