Fig. 3 | Nature Communications

Fig. 3

From: A redox-neutral synthesis of ketones by coupling of alkenes and amides

Fig. 3

Computational results. Computed reaction profile (DLPNO-CCSD(T)/def2-TZVP//B3LYP-D3/def2-SVP, ΔG298,DCM, kcal mol−1) for formation of the final intermediate 8 starting from the nitrilium intermediate 6 (reactant complex, taken as a reference 0.0 kcal mol−1) and the side-reaction yielding benzonitrile for the vinyl (black) and phenyl (green) substituent R

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