Quantum-chemical studies of rutile nanoparticles toxicity II. Comparison of B3LYP and PM6 data
Department of Physical Chemistry, Faculty of Chemical and Food Technology, Slovak University of Technology, Radlinského 9, 812 37 Bratislava, Slovak Republic
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Abstract: 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.
Keywords: DFT — B3LYP and PM6 methods, linear regression, metal-ligand interaction energy, population analyses, statistical parameters
Acta Chimica Slovaca, Vol. 14, No. 1, 2021, pp. 38—50, DOI: 10.2478/acs-2021-0006