Influence of DFT Functionals and Solvation Models on the Prediction of Far-Infrared Spectra of Pt-Based Anticancer Drugs: Why Do Different Complexes Require Different Levels of Theory?

[Image: see text] Computational modeling was applied to far-infrared (FIR) spectra of Pt-based anticancer drugs to study the hydrolysis of these important molecules. Here, we present a study that investigates the influence of different factors—basis sets on non-Pt atoms, relativistic effective core...

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Detalles Bibliográficos
Autores principales: Gwee, Eunice S. H., Seeger, Zoe L., Appadoo, Dominique R. T., Wood, Bayden R., Izgorodina, Ekaterina I.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6649127/
https://www.ncbi.nlm.nih.gov/pubmed/31459697
http://dx.doi.org/10.1021/acsomega.8b03455

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6649127/
https://www.ncbi.nlm.nih.gov/pubmed/31459697
http://dx.doi.org/10.1021/acsomega.8b03455

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