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. 2018 Oct 30;119(4):2453–2523. doi: 10.1021/acs.chemrev.8b00361

Figure 25.

Figure 25

NHC-Pd catalyst deactivation through NHC-R reductive elimination modeled at the PBE0/6-311+G(d)&SDD level of theory (bulk solvent effects modeled with the SMD method). Adapted from ref (614). Copyright 2015 American Chemical Society.