Fig. 6: Computed proposed reaction mechanisms. | Nature Communications

Fig. 6: Computed proposed reaction mechanisms.

From: Challenging an old paradigm by demonstrating transition metal-like chemistry at a neutral nonmetal center

Fig. 6

a Proposed mechanism for the reactions of model N-MeIm adduct complex 3c” with methyl isocyanide and ethene. Computed [CPCMtoluene/CCSD(T)/def2-TZVPP(ecp)//CPCMtoluene/B3LYP-D3/def2-TZVP(ecp)] relative Gibbs free energies (kcal·mol−1) in red and square brackets. b Proposed mechanism for the reaction of model isocyanide adduct complex 3d” with alkyl amines. c Computed [COSMOTHF/CCSD(T)/def2-TZVPP(ecp)//COSMOTHF/B3LYP-D3/def2-TZVP(ecp)] relative Gibbs free energy profile for the reaction of model isocyanide adduct complex 3d” with methyl (a in black) or tert-butyl amine (c in grey).

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