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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.
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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.

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

Department of Physical Chemistry, Faculty of Chemical and Food Technology

Acta Chimica Slovaca

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

The relation between copper atomic charges and metal-ligand interaction energies obtained by PM6 and DFT-B3LYP methods for cytotoxicity prediction of model...

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

Pubblicato online: 30 apr 2021

Pagine: 38 - 50

DOI: https://doi.org/10.2478/acs-2021-0006

Parole chiave
DFT — B3LYP and PM6 methods, linear regression, metal-ligand interaction energy, population analyses, statistical parameters

© 2021 Martin Breza, published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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

Pubblicato online: 30 apr 2021

Pagine: 38 - 50

DOI: https://doi.org/10.2478/acs-2021-0006

Parole chiaveDFT — B3LYP and PM6 methods, linear regression, metal-ligand interaction energy, population analyses, statistical parameters

© 2021 Martin Breza, published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Parole chiave
DFT — B3LYP and PM6 methods, linear regression, metal-ligand interaction energy, population analyses, statistical parameters