Fig. 5 | Nature Communications

Fig. 5

From: The elusive abnormal CO2 insertion enabled by metal-ligand cooperative photochemical selectivity inversion

Fig. 5

Computational examination of the proposed mechanism. Ground and transition state free energies (D3(BJ)-RI-J-PBE/def2-SVP//D3(BJ)-TPSS/def2-TZVP(Cosmo:THF)) for thermal reactivity in THF after photochemical N–H reductive elimination from 1 (red arrow). The dashed free energy for [H(THF)x][Ni(CO2)(PNP)] (D) ion pair formation is estimated from experimental pK derivation

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