liu.seSearch for publications in DiVA
Change search
ReferencesLink to record
Permanent link

Direct link
Optical properties of wine pigments: theoretical guidelines with new methodological perspectives
University of Limoges, France; Palacky University, Czech Republic.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
Madrid Institute Adv Studies IMDEA Nanosci, Spain.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
Show others and affiliations
2015 (English)In: Tetrahedron, ISSN 0040-4020, E-ISSN 1464-5416, Vol. 71, no 20, 3079-3088 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Elsevier , 2015. Vol. 71, no 20, 3079-3088 p.
Keyword [en]
Wine pigments; Anthocyanins; Quantum chemistry; DispersiveandRSH (TD)-DFT; Copigmentation; Molecular dynamics
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-118853DOI: 10.1016/j.tet.2014.10.046ISI: 000354147400016OAI: oai:DiVA.org:liu-118853DiVA: diva2:818091
Note

Funding Agencies|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)

Available from: 2015-06-08 Created: 2015-06-04 Last updated: 2015-06-08

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Di Meo, FlorentLinares, Mathieu
By organisation
Theoretical ChemistryFaculty of Science & Engineering
In the same journal
Tetrahedron
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 58 hits
ReferencesLink to record
Permanent link

Direct link