Figure 3. Plot of the relation between p-phenols toxicity, log(1/IC 50), and BCP electron density Laplacians of Cu-O bonds, ∇2ρBCP, of data sets A (black squares), B (red circles) and C (blue triangles). Dashed lines correspond to linear parameters in Table 2.
Alternatively, the extent of the O → Cu electron density transfer can be evaluated in terms of the BCP electron density Laplacian, ∇2ρBCP, of the Cu – O bond (Fig. 3, Tables 2 and S1 in Supplementary information). Their correlation with the cytotoxicity according to Eq. (2) exhibits a little bit worse statistical characteristics than in the case of QTAIM charges for both A and B datasets.