Journal
FOOD CHEMISTRY
Volume 141, Issue 4, Pages 4349-4357Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.foodchem.2013.07.006
Keywords
UV/vis absorption; Intra-molecular copigmentation; Optical properties; Pigment profile; TD-DFT; Grape anthocyanins; Wine
Funding
- Operational Program Research and Development for Innovations-European Regional Development [CZ.1.05/2.1.00/03.0058]
- Ministry of Education, Youth and Sports of the Czech Republic).
- BELSPO [PAI 7/05]
- Region Wallonne [OPTI2-AT]
- FNRS-FRFC
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Anthocyanins are the main grape pigments. Due to their aromatic cyclic arrangements, they are able to absorb the radiation in the low energy range of the visible spectrum. In the fruit of Vitis vinifera L, the five main anthocyanidins (cyanidin, peonidin, delphinidin, petunidin and malvidin) are present as 3-o-lucosides, as well as their acetyl, p-coumaroyl and caffeoyl ester forms. Despite the huge number of experimental studies dedicated to the anthocyanin profile analysis of grapes and wines, the complete theoretical elucidation of the optical properties of grape anthocyanins is missing. The present work carried out this task through quantum chemistry calculations based on time-dependent density functional theory (TD-DFT), compared to experimental spectra. The differences in visible absorption spectra between the most common grape anthocyanins were rationalized according to B-ring substitution, glucosylation and esterification. A particular attention was given to the intra-molecular copigmentation effect, demonstrating the existence of an intra-molecular charge transfer excited state for the p-coumaroyl and caffeoyl ester forms. (C) 2013 Elsevier Ltd. All rights reserved.
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