Fig. 6: Density functional theory (DFT) studies. | Nature Communications

Fig. 6: Density functional theory (DFT) studies.

From: Preserving precise choreography of bonds in Z-stereoretentive olefin metathesis by using quinoxaline-2,3-dithiolate ligand

Fig. 6: Density functional theory (DFT) studies.

A Subsequent cross-metathesis cycles were analysed. B Reaction pathway with the corresponding relative Gibbs energies (in kcal/mol) for Ru2 (in black) and Ru3 (in green). The transition states correspond to TS1 for the metallacycle formation and TS2 for the cycloreversion steps. In the initial cycle during precatalyst activation, the corresponding cases are labelled with an h- prefix, such as hTS1 and hTS2, with the chelate aperture indicated by hTS0.

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