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

Martin Breza

doi:10.2478/acs-2021-0006

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

Acta Chimica Slovaca

Volume 14 (2021): Issue 1 (January 2021)

By: Martin Breza

Open Access

|Apr 2021

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.

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Articles in this issue

DOI: https://doi.org/10.2478/acs-2021-0006 | Journal eISSN: 1339-3065 | Journal ISSN: 1337-978X

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Language: English

Page range: 38 - 50

Published on: Apr 30, 2021

Published by: Slovak University of Technology in Bratislava

In partnership with: Paradigm Publishing Services

Publication frequency: 1 issue per year

Keywords:

DFT — B3LYP and PM6 methods,

linear regression,

metal-ligand interaction energy,

population analyses,

statistical parameters

Related subjects:

Chemistry,

Chemistry, other

© 2021 Martin Breza, published by Slovak University of Technology in Bratislava
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Volume 14 (2021): Issue 1 (January 2021)