1. bookVolume 14 (2021): Issue 1 (January 2021)
Journal Details
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Journal
eISSN
1339-3065
First Published
10 Dec 2012
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2 times per year
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English
access type Open Access

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

Published Online: 30 Apr 2021
Page range: 38 - 50
Journal Details
License
Format
Journal
eISSN
1339-3065
First Published
10 Dec 2012
Publication timeframe
2 times per year
Languages
English
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

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