ArticleMolecules (Basel, Switzerland)2024
Modeling UV/Vis Absorption Spectra of Food Colorants in Solution: Anthocyanins and Curcumin as Case Studies.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Validation of Quantum Chemistry Predictions. Quinoidal-Base Tautomers in Anthocyanins and Related Compounds.The Journal of organic chemistry · 2026Article
- Photophysical and Photochemical Properties of a Curcumins Family: A Combined Computational and Experimental Investigation.ACS omega · 2026Article
- Fully Atomistic Modeling in Computational Spectroscopy: Tryptophan in Aqueous Solution as a Test Case.The journal of physical chemistry. A · 2025Article
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Authors and funding
3 authors.
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Abstract
We present a comprehensive computational study of UV/Vis absorption spectra of significant food colorants, specifically anthocyanins and curcumin tautomers, dissolved in polar protic solvents, namely water and ethanol. The absorption spectra are simulated using two fully polarizable quantum mechanical (QM)/molecular mechanics (MM) models based on the fluctuating charge (FQ) and fluctuating charge and dipoles (FQFμ) force fields. To accurately capture the dynamical aspects of the solvation phenomenon, atomistic approaches are combined with configurational sampling obtained through classical molecular dynamics (MD) simulations. The calculated QM/FQ and QM/FQFμ spectra are then compared with experiments. Our findings demonstrate that a precise reproduction of the UV/Vis spectra of the studied pigments can be achieved by adequately accounting for configurational sampling, polarization effects, and hydrogen bonding interactions.
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