Fig. 7: Computational investigations.
From: Atroposelective hydroarylation of biaryl phosphines directed by phosphorus centres
a DFT-computed reaction pathways (ωb97xd/6-311+G(d,p)-SDD(Ir)/CPCM//B3LYP-D3BJ/6-31G(d)-Lanl2DZ(Ir)/CPCM). b Stereochemical mode. c Steric maps of the Ir(III) transition states TS4-L3-R and TS4-L3-S.
