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4-Arylflavan-3-ols as Proanthocyanidin Models: Absolute Configuration via Density Functional Calculation of Electronic Circular Dichroism

Density functional theory/B3LYP has been employed to optimize the conformations of selected 4-arylflavan-3-ols and their phenolic methyl ether 3-O-acetates. The electronic circular dichroism spectra of the major conformers have been calculated using time-dependent density functional theory to valida...

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Detalhes bibliográficos
Main Authors: Ding, Yuanqing, Li, Xing-Cong, Ferreira, Daneel
Formato: Artigo
Idioma:Inglês
Publicado em: 2010
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2846238/
https://ncbi.nlm.nih.gov/pubmed/19947587
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/np900645c
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