Fig. 4: DFT calculations and QTAIM analyses.
From: Redox-active inverse crowns for small molecule activation
a, Laplacian distribution for (BDI*)MgNa3N′′2 (1) showing bcps (light blue) with ρ(r) (e B−3 in red boxes), the Laplacian ∇2ρ(r) (e B−5 in green boxes) and NPA charges (blue boxes). b, Laplacian distribution for (BDI*)MgNa3N′′2O (2). c, Energy profile for the reaction of (BDI*)MgNa3N′′2 (1) with N2O to give (BDI*)MgNa3N′′2O (2). ΔH, the change in enthalpy, and ΔG, the change in Gibbs free energy calculated at 298 K (in parentheses) are given in kilocalories per mole, and distances are given in angstroms. NPA charges are shown in blue boxes. A, B, C and E are true minima and D* is a transition state.
