Quantum-chemical studies of rutile nanoparticles toxicity II. Comparison of B3LYP and PM6 data

The relation between copper atomic charges and metal-ligand interaction energies obtained by PM6 and DFT-B3LYP methods for cytotoxicity prediction of model rutile nanoparticles [Ti₄₀O₁₂₄H₈₁]^7–, [Ti₇O₂₈H₂₆]^2–, [Ti₂O₁₀H₁₀]^2–, [Ti₇O₃₀H₃₀]^2– and their Cu(II) complexes is investigated. Except for Mulliken charges, very good statistical parameters were obtained for the linear relation between the results obtained by both methods if standard accuracy of quantum-chemical calculations is achieved.