Quantum-chemical studies of rutile nanoparticles toxicity II. Comparison of B3LYP and PM6 data
Martin Breza
Abstract
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 [Ti 40 O 124 H 81 ] 7– , [Ti 7 O 28 H 26 ] 2– , [Ti 2 O 10 H 10 ] 2– , [Ti 7 O 30 H 30 ] 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.
Topics & Concepts
RutileQuantum chemicalMulliken population analysisCopperMetalNanoparticleLigand (biochemistry)Computational chemistryChemistryPhysical chemistryMaterials scienceAnalytical Chemistry (journal)Inorganic chemistryDensity functional theoryNanotechnologyMetallurgyMoleculeOrganic chemistryReceptorBiochemistryThermal and Kinetic AnalysisFree Radicals and AntioxidantsChemical Thermodynamics and Molecular Structure