Figure 6.

Difference in electronic density distribution between Fe(CO)₅ ²⁺ and Ti(CO)₅ ²⁻, obtained by subtracting the absolute density of Ti(CO)₅ ²⁻ from the absolute density of Fe(CO)₅ ²⁺ while both systems share the same geometry (i.e. the geometry of Fe(CO)₆ ²⁺ (left) and Ti(CO)₆ ²⁻ (right)). Hence, positive values (blue color) correspond to regions where Fe(CO)₅ ²⁺ has more electronic density, while negative values (red color) correspond to regions where Ti(CO)₅ ²⁻ has more electronic density. Top: viewed from the missing CO (frag‐CO) side. Bottom: viewed from CO in M(CO)₅. Data obtained at the ZORA‐BLYP/TZ2P level of theory.