Fig. 2: Free-energy profile of the visible-light-activated photocatalytic reaction of oleic acid and methyl benzoylformate (MBF). | Nature Communications

Fig. 2: Free-energy profile of the visible-light-activated photocatalytic reaction of oleic acid and methyl benzoylformate (MBF).

From: Dual-resolving of positional and geometric isomers of C=C bonds via bifunctional photocycloaddition-photoisomerization reaction system

Fig. 2

Density functional theory calculations were performed at M06-2X/6-311 + G(d,p)/SMD(acetonitrile)//M06-2X/6-31 G(d) level of theory. The Z,E-alkene isomerization pathway is shown in blue. ∆G, change in Gibbs free energy; ∆H, change in enthalpy.

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