Figure 2.

Calculated and experimentally determined electron density [ρ(r _BCP), red] and Laplacian [∇² ρ(r _BCP), blue] at the bond critical points (BCP) with respect to the Cl–Cl distance, R _Cl–Cl. The red and blue line and small symbols show values for isolated [Cl₃]⁻ with different bond distances (see SI for further details). Large red circles show calculated values for ρ(r _BCP), large blue squares show calculated values for ∇² ρ(r _BCP), and triangles correspond to measured values for systems 1–3. The vertical lines mark the bond lengths present in isolated Cl₂, [Cl₃]⁻, and the systems 1–3. A relatively small ρ(r _BCP) and a positive Laplacian ∇² ρ(r _BCP) point to a serious electron density depletion at the BCP.