Fig. 3: DFT calculations.
From: Direct copolymerization of ethylene with protic comonomers enabled by multinuclear Ni catalysts
a Computed energy profiles (M06(SMD)/6-311 + G** ∩ SDD//B3LYP/6-31 G* ∩ LANL2DZ, the solvent used in calculations is toluene) for Ni mediated copolymerization of ethylene with VA anion (the effect of large aluminum counterion was not considered). The energies are relative to the intermediate 18. b Calculated reaction energy (M06(SMD)/6-311 + G** ∩ SDD//B3LYP/6-31 G* ∩ LANL2DZ, the solvent used in calculations is toluene) of the proton transfer. The energies are relative to the intermediate 18.
