Fig. 5: Synthetic routes to compounds 4-6 and the proposed mechanism for the formation of 5. | Nature Communications

Fig. 5: Synthetic routes to compounds 4-6 and the proposed mechanism for the formation of 5.

From: Carbon dioxide capture and functionalization by bis(N-heterocyclic carbene)-borylene complexes

Fig. 5

a Synthesis of 4 and 4·B(OH)3 from 2. b Reaction of 4 with NH3BH3 in toluene at room temperature to form 5. (DFT calculations, ΔG and ΔGǂ in the proposed mechanism are in kcal/mol and were calculated at the M06-2X/def2-TZVP/ IEFPCM(toluene) level of theory). c Reaction of 4 with PhNH2 in toluene at room temperature to afford 6.

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