Abstract
We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based on the fluctuating charge (FQ) force field. Such a model is coupled with configurational sampling obtained by performing classical molecular dynamics (MD) simulations. The calculated QM/FQ spectra are compared with the experiments. We show that an accurate reproduction of the UV/Vis spectra of the selected flavonoids can be obtained by appropriately taking into account the role of configurational sampling, polarization, and hydrogen bonding interactions.
Highlights
Flavonoids belong to the family of polyphenolic secondary metabolites, which are widely found in natural products, such as vegetables and fruits [1]
quantum mechanical (QM)/FQ approach combined with molecular dynamics (MD) simulations, performed by either including or discarding off-site
MDnoVS and MDVS sample the configurational space in a similar way, whereas a different description of solute–solvent Hydrogen Bonding (HB) interactions arises
Summary
Flavonoids belong to the family of polyphenolic secondary metabolites, which are widely found in natural products, such as vegetables and fruits [1]. From the theoretical point of view, in order to accurately simulate the absorption spectra of dyes in aqueous solution, both the solute and the solvent molecules have to be described atomistically to capture specific solute–solvent interactions, such as HB [35,36,37,38] These kinds of problems are usually treated by resorting to the so-called focused models [35,39,40,41,42], which are based on the assumption that the solute gives rise to the spectral property, which is modified, but not determined, by the external environment.
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