About: Tuning color variation in grape anthocyanins at the molecular scale

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	Tuning color variation in grape anthocyanins at the molecular scale Tuning color variation in grape anthocyanins at the molecular scale (en)
skos:prefLabel	Tuning color variation in grape anthocyanins at the molecular scale Tuning color variation in grape anthocyanins at the molecular scale (en)
skos:notation	RIV/61989592:15310/13:33148617!RIV14-MSM-15310___
http://linked.open...avai/predkladatel	Přírodovědecká fakulta
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0058)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Trouillas, Patrick
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Palackého v Olomouci / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	112020
http://linked.open...ai/riv/idVysledku	RIV/61989592:15310/13:33148617
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Wine; Grape anthocyanins; TD-DFT; Pigment profile; Optical properties; Intra-molecular copigmentation; UV/vis absorption (en)
http://linked.open.../riv/klicoveSlovo	Wine Grape anthocyanins Intra-molecular copigmentation Pigment profile UV/vis absorption Optical properties TD-DFT
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[D45C3321B4AD]
http://linked.open...i/riv/nazevZdroje	Food Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Regional Centre of Advanced Technologies and Materials
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	141
http://linked.open...iv/tvurceVysledku	Trouillas, Patrick Di Meo, Florent Failla, Osvaldo Guillaume, Maxime Rustioni, Laura
http://linked.open...ain/vavai/riv/wos	000324848000143
issn	0308-8146
number of pages	9 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.foodchem.2013.07.006
http://localhost/t...ganizacniJednotka	15310

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