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. 2020 Oct 20;10(10):1462. doi: 10.3390/biom10101462

Figure 5.

Figure 5

Structures and populations of (a) the four lowest energy ωB97X/TZVP PCM/CHCl3 conformers of (R)-3e (b) three low-energy ωB97X/TZVP PCM/CHCl3 conformers of (R)-3g. HPLC-ECD spectra of the first-eluting enantiomer (black line) of (c) 3e compared with the CAM-B3LYP/TZVP PCM/CHCl3//ωB97X/TZVP PCM/CHCl3 spectrum of (R)-3e (olive line), (d) 3g compared with the PBE0/TZVP PCM/CHCl3//ωB97X/TZVP PCM/CHCl3 spectrum of (R)-3g (purple line). The bars represent rotational strength values for the lowest energy solution conformers. The terms *1.4 and *2 refer to scaling the intensity of the experimental HPLC-ECD spectra to provide a better fit with the computed curves.