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

Figure 6.

Figure 6

Structures and populations of (a) the six lowest energy ωB97X/TZVP PCM/CHCl3 conformers of (R)-4g, (b) six lowest energy ωB97X/TZVP PCM/CHCl3 conformers of (R)-4a. HPLC-ECD spectra of the first-eluting enantiomer (black line) of (c) 4g compared with the PBE0/TZVP PCM/CHCl3//ωB97X/TZVP PCM/CHCl3 spectrum of (R)-4g (purple line), (d) 4a compared with the PBE0/TZVP PCM/CHCl3//ωB97X/TZVP PCM/CHCl3 spectrum of (R)-4a (blue line). The bars represent rotational strength values for the lowest-energy solution conformer.