2024
DOI: 10.3390/molecules29184378
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Modeling UV/Vis Absorption Spectra of Food Colorants in Solution: Anthocyanins and Curcumin as Case Studies

Sara Gómez,
Piero Lafiosca,
Tommaso Giovannini

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… Show more

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