Fig. 4: Versatility of the rhodaelectro-catalyzed assembly of chromones and computational studies on the origin of regioselectivity. | Nature Communications

Fig. 4: Versatility of the rhodaelectro-catalyzed assembly of chromones and computational studies on the origin of regioselectivity.

From: Rhodaelectro-catalyzed access to chromones via formyl C–H activation towards peptide electro-labeling

Fig. 4

a Aldehyde scope for various substituents. b Scope of viable alkynes. c Calculated energy profiles for the regioselective determining step for the Me/CF3 substituted alkyne at the PW6B95-D3(BJ)/def2-QZVP+SMD(methanol)//PBE0-D3(BJ)/def2-SVP level of theory and spatial localization of noncovalent interactions in the transition states. In the latter, red indicate repulsive interactions, with blue and green being attributed to strong and weak attractive interactions. aWith nBu4NPF6 (0.1 Μ) instead of H2O. b7 h. cRatio determined by 19F-NMR. dWith 5.0 mol % [Cp*RhCl2]2.

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