Fig. 4: Experimental and DFT computational insights into the mechanism. | Nature Communications

Fig. 4: Experimental and DFT computational insights into the mechanism.

From: Chemoselective carbene insertion into the N−H bonds of NH3·H2O

Fig. 4

a Control experiments. b Computed lowest-energy pathways for silver-catalyzed carbene insertion of NH3, H2O, and primary amine 33. The relative free energies present in parentheses and the (RDS) energy barriers (kcal mol–1) were calculated at the SMD(DCE)-M06/[6-311 + G(d,p)-SDD(Ag/Br)] level. All distances are in angstroms. c X-Ray structure of [TpBr3Ag]2(DCE). d The Color-filled RDG isosurface for Int3-N’(isovalue set to 0.5): the water molecules are omitted for clarity: (blue) areas of attraction (covalent bonding); (green) vdW interactions; (red) areas of repulsion (steric and ring effects).

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