ArticleACS omega2019
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?
Article in ACS omega, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed, 11 citations in OpenAlex.
- A Computational Study of a [2]Rotaxane Molecular Shuttle with All-Atoms Molecular Dynamics and Density Functional Theory Simulations in Solution.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Methodological Approach Based on Structural Parameters, Vibrational Frequencies, and MMFF94 Bond Charge Increments for Platinum-Based Compounds.ACS omega · 2025Article
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- Evaluation of Silicone Fluids and Resins as COACS omega · 2021Article
- Tuning the Reactivity and Bonding Properties of Metal Square-Planar Complexes by the Substitution(s) on the Trans-Coordinated Pyridine Ring.ACS omega · 2020Article
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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 potentials (RECPs) on the Pt atom, density functional theory (DFT) functionals, and solvation models-on the prediction of FIR spectra of two Pt-based anticancer drugs, cisplatin and carboplatin. Geometry optimizations and frequency calculations were performed with a range of functionals (PBE, PBE0, M06-L, and M06-2X), Dunning's correlation-consisted basis sets (VDZ, VTZ, aVDZ, and aVTZ), RECPs (VDZ-pp, VTZ-pp, aVDZ-pp, and aVTZ-pp), and solvation models (IEFPCM, CPCM, and SMD). The best combination of the basis set/DFT functional/solvation model was identified for each anticancer drug by comparing with experimentally available FIR spectra. Different combinations were established for cisplatin and carboplatin, which was rationalized by means of the partial atomic charge scheme, ChelpG, that was utilized to study the charge transfer between the Pt ion and ligands in both cisplatin and carboplatin.
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Registered trials
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