金红石纳米颗粒毒性的量子化学研究II。B3LYP与PM6数据的比较

IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Acta Chimica Slovaca Pub Date : 2021-01-01 DOI:10.2478/acs-2021-0006

M. Breza

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引用次数: 9

摘要

摘要研究了用PM6和DFT-B3LYP方法预测金红石型纳米颗粒[Ti40O124H81]7–、[Ti7O28H26]2–、[Ti2O10H10]2–和[Ti7O30H30]2-及其Cu（II）配合物细胞毒性时，铜原子电荷与金属-配体相互作用能之间的关系。除了穆利肯电荷，如果达到量子化学计算的标准精度，则对于两种方法获得的结果之间的线性关系，获得了非常好的统计参数。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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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Acta Chimica Slovaca CHEMISTRY, MULTIDISCIPLINARY-

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12.50%

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