Fig. 5: Mechanistic studies for the understanding of the active site in NACs. | Nature Communications

Fig. 5: Mechanistic studies for the understanding of the active site in NACs.

From: Transition metal-like carbocatalyst

Fig. 5

a 1H NMR spectra dissolved gas from the headspace in benzene-d6 with after H2/D2 exchange catalyzed by NAC-800, showing the formation of gas HD at 0 (magenta), 16 (green), 40 (cyan), and 80 h (purple). All spectra are normalized to H2 signals. b The molar composition of H2 and HD over 80 h. Reaction conditions: NAC-800 (25.0 mg), decane (1.50 mL), 230 °C, D2 (10 bar), and H2 (10 bar). c 13C NMR spectrum of olefinic carbons in residual styrene after hydrogenation in 2-PrOH-d8 with H2 over NAC-800 (gray and red circles indicate styrene Cα and Cβ, respectively). Reaction conditions: 56-mmol L−1 styrene in 2-PrOH-d8 (1.50 mL), 230 °C, 20-bar H2, 4 h. d Proposed mechanism of β-selective deuteration and hydrogenation of styrene over NAC-800.

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