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. Author manuscript; available in PMC: 2021 May 6.
Published in final edited form as: J Am Chem Soc. 2020 Apr 24;142(18):8194–8202. doi: 10.1021/jacs.9b13165

Table 4.

Calculated relative energies

entrya substrate exptl. dr syn/anti exptl. ΔGanti-ΔGsyn calculated ΔGanti-ΔGsyn
1 2m 63:37 0.3 – 0.7 0.6
2 2a >95:<5 >1.8 1.3
3 2e <5:>95 <−1.8 −4.3
a

Level of theory: ωB97X-D/6-311++G(d,p), CPCM (DMA) // ωB97X-D/6-31G(d), CPCM (DMA).

Exptl. = experimental.