Fig. 2. (a) Atoms-In-Molecules (AIM) analysis. Laplacian distribution for 1-Yb. Light-blue dots: bond-critical-points (bcps). (b) HOMO, LUMO and LUMO+1 in 1-Yb. (c) EDA-NOCV analysis for a truncated version of (BDI*)Mg–Yb(Am*) (1-Yb) using either charged closed-shell fragments or neutral open-shell fragments. The direction of the charge flow is red → blue. For charged fragments, the major NOCV deformation densities are characterized by a flow of electron density from Mg⁰ to Yb^II (ΔE_orb = −21.8 kcal mol⁻¹, |v1| = 0.694). For neutral fragments, electron density flows primarily from Yb^I to Mg^I (ΔE_orb = −20.1 kcal mol⁻¹, |v1| = 0.517) and there is a smaller flow from Mg^I to Yb^I (ΔE_orb = −8.9 kcal mol⁻¹, |v2| = 0.294).