Fig. 6: Mechanism investigation of the propylene hydroformylation over Rh–POPs catalysts. | Nature Communications

Fig. 6: Mechanism investigation of the propylene hydroformylation over Rh–POPs catalysts.

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

Fig. 6

a Proposed reaction cycle of the propylene hydroformylation over Rh active centers with lower and higher Rh content. b Optimized structures of the active center II (top) and II’ (bottom) with the coordination of propylene. c 2D color distribution of the localized-orbital locator (LOL) projection along the P–Rh–P plane of the II (top) and II’ (bottom). d Relative energy between linear and branched products of the Rh active center with lower and higher Rh contents following the reaction route of (a).

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