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.