Fig. 3. Reaction profiles computed for the oxidative addition of iodobenzene to the real (P,N) gold complex (A) and to a model (P,P) palladium complex (B). Calculations performed at the B97D(SMD-DCM)/SDD+f(Au,Pd), SDD(I),6-31G**(other atoms) level of theory. Structure of the transition state of oxidative addition (bond lengths in Å, bond angles in °). Contour plot of the NOCV deformation density Δρorb and the associated stabilizing energy (ΔEorb(ρ), in kcal mol–1) for the predominant orbital interaction between PhI and the Au/Pd metal fragments. The charge flow is red → blue (Δρ < 0 in red and Δρ > 0 in blue). Analysis performed at ZORA-BP86-D3/TZ2P level of theory. The contour value for density is 0.001 a.u.
