Figure 3.

Decomposition of electrostatic interaction (in Hartree) as a function of the C−O distance r (in Å) for Fe(CO)₆ ²⁺ (pink), Mn(CO)₆ ⁺ (orange), Cr(CO)₆ (green), V(CO)₆ ⁻ (blue) and Ti(CO)₆ ²⁻ (turquoise). One C−O distance (frag‐CO) has been varied in a stepwise manner from 1.00 to 1.25 Å while keeping its corresponding M‐C distance fixed at 1.95 Å; the rest of the system (frag‐M(CO)₅) is frozen in the same geometry as the fully optimized overall system. Linear equations are given to see the differences in slope (R ²=1.00 for each linear regression). All data obtained at the ZORA‐BLYP/TZ2P level of theory.