Fig. 4: Evolutions of the active centers in the Rh–POPs catalysts. | Nature Communications

Fig. 4: Evolutions of the active centers in the Rh–POPs catalysts.

From: Elucidation of hemilabile-coordination-induced tunable regioselectivity in single-site Rh-catalyzed heterogeneous hydroformylation

Fig. 4

a Schematic diagram described the gravity distance of the single Rh active center. b Optimized structures of the Rh active center by regulating gravity distance and related DFT analysis for the relative energy and P–Rh–P bite angle, i–viii represent the structures with Rh–H and Rh–CO coordinated on the same side, corresponding i’–viii’ represented the opposite side. c Dynamic evolving trajectories of Rh active center before and after activation by syngas. d Schematic illustration of the probable Rh positions under the certain circumstance of lower and higher Rh content, for ease of viewing, Rh–H and Rh–CO are not drawn in the figure.

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