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. 2021 Jan 29;12(8):2784–2793. doi: 10.1039/d1sc00044f

Fig. 1. (A) Representative structural parameters of dihetero[8]helicenes. (B) Time-course of ee of dihetero[8]helicenes at 533.15 K. (C) Calculated isomerization process of 6O. (D) Summary of structural features and racemization dynamics. aSee Fig. S21 for the detailed definition for the wedge angle. bDFT calculation was conducted at the B3LYP-D3(BJ)/6-311G(d,p) level of theory in the gas phase. cThe structural parameters were obtained by X-ray single crystal diffraction analysis of the racemates. Estimated values based on DFT calculations are shown in parentheses. The structure of carbo[8]helicene shown in the first row was obtained by DFT calculation. dExperimental half-life time of ee at 533.15 K in tetraglyme. eExperimental value at 531.76 K taken from ref. 22. fActivation free energies for racemization at 533.15 K. gEstimated by experimentally obtained values of ΔH and ΔS taken from ref. 22.

Fig. 1