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Abstract
Making use of anthocyanin copigmentation, it is possible to effectively improve color quality and stability of red wines and other foods. This can be done by selecting strong copigments, but a 1-fold experimental screening usually entails a high cost and a low efficiency. The aim of this work is to show how a theoretical model based on density functional theory can be useful for an accurate and rapid prediction of copigmentation ability of a copigment. The present study, concerning the copigmentation between oenin and quercetin under the framework of implicit solvent, indicates that, in these conditions, the intermolecular hydrogen bonds play an important role in the system stabilization. The dispersion interaction slightly affects the structure, energies and UV-Vis spectral properties of the copigmentation complex.
Highlights
The purpose of this paper is to investigate the copigmentation process between malvidin-3-O-glucoside, normally the highest content anthocyanin in Vitis vinifera young red wines and a determining factor of wine color (Han et al, 2015), and quercetin, a representative and intensively studied copigment in red wines (Lambert et al, 2011)
According to previous researches based on density functional theory (DFT) (Grimme et al, 2010; Anouar et al, 2012; Di Meo et al, 2012; Trouillas et al, 2015, 2016), the hybrid B3LYPD3 functional combined with the 6-31+G(d) basis set with polarization and diffusion functions on heavy atoms was adopted for geometry optimization of individual oenin and individual quercetin, as well as the conformer search of oenin/quercetin complex
This interaction mode should favor a great extent of electron delocalization between oenin and quercetin, with a good chance of getting a stable conformer
Summary
Red wine color depends mainly on composition of anthocyanins (Han et al, 2015) which possess a skeleton of flavylium cation being prone to reactions of proton transfer or hydration, resulting in the decline of wine color (Fulcrand et al, 2006; Escribano-Bailon and Santos-Buelga, 2012; Trouillas et al, 2015, 2016) This problem is present in other foods containing anthocyanins as natural colorants (Trouillas et al, 2016; Cortez et al, 2017). Experiments usually choose a small number of copigments
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