Journal
TETRAHEDRON
Volume 71, Issue 20, Pages 3079-3088Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.tet.2014.10.046
Keywords
Wine pigments; Anthocyanins; Quantum chemistry; Dispersive&RSH (TD)-DFT; Copigmentation; Molecular dynamics
Categories
Funding
- Czech Science Foundation [P208/12/G016]
- Operational Program Research and Development for Innovations European Regional Development Fund [CZ.1.05/2.1.00/03.0058]
- Barrande Project [7AMB12FRO26]
- Operational Program Education for Competitiveness European Social Fund [CZ.1.07/2.3.00/20.0058]
- Spanish Ministerio de Economia y Competitividad (MINECO) [C1Q2011-27317]
- Swedish eScience Research Center (SeRC)
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Wine pigmentation results from the complex chemistry of anthocyanins. Their flavylium cation form is stabilized either by chemical transformation occurring during wine aging (e.g., pyranoanthocyanin formation), or by the formation of non-covalent complexes with (phenolic) copigments. Molecular modeling (quantum mechanics and molecular dynamics) is more and more adapted to understand wine chemistry and pigmentation. The constant developments of theoretical methodologies might get non-specialists easily lost. This manuscript is a review of the theoretical studies dedicated to the field of wine pigments, showing conformational analysis, energetics of the various forms, pigment/copigment (non-)covalent association, and charge transfer excited states. QM/MM calculations are newly performed here, which improve solvent description. The conclusion is a comprehensive guideline for an accurate prediction of light absorption by wine pigments and all related supramolecular processes. (C) 2014 Elsevier Ltd. All rights reserved.
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