A computational study of vinylpyranoanthocyanin-phenolic pigments (portisins)

In this work, some vinylpyranoanthocyanin-phenolic pigments were studied using both theoretical and experimental approaches. Detailed conformational analysis carried out both at classical and quantum levels strongly suggested a conformational flexibility. The vinylic group was associated with a puta...

Full description

Saved in:
Bibliographic Details
Published in:Journal of molecular structure. Theochem 2010-04, Vol.946 (1), p.113-118
Main Authors: Carvalho, Alexandre R.F., Oliveira, Joana, de Freitas, Victor, Silva, Artur, Mateus, Nuno, Melo, André
Format: Article
Language:English
Subjects:
Conformational analysis
DFT
MM3
Nuclear magnetic resonance
Portisins
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:In this work, some vinylpyranoanthocyanin-phenolic pigments were studied using both theoretical and experimental approaches. Detailed conformational analysis carried out both at classical and quantum levels strongly suggested a conformational flexibility. The vinylic group was associated with a putative formation of four conformer populations with implication in the physicochemical properties of the molecules in study. The theoretical results obtained are consistent with the appropriate NMR experiments carried out for these compounds.
ISSN:0166-1280
1872-7999
DOI:10.1016/j.theochem.2009.07.034