Accéder directement au contenu Accéder directement à la navigation
Nouvelle interface
Article dans une revue

π-Stacked polyphenolic dimers: A case study using dispersion-corrected methods

Abstract : The accuracy of dispersion-corrected calculations (DFT-D2, DFT-D3 and DFT-NL) is assessed here, with large basis sets (def2-QZVP) to avoid incompleteness effects, for the most stable structure of a real-world polyphenol dimer chosen as an appropriate model. Natural polyphenols form such complexes with π-stacking playing a key stabilizing role. Our benchmark calculations predict its existence favored by 22-24 kcal/mol with respect to the isolated monomers, mainly driven by both π-π and H-bonding interactions. The adequate comparison of lower-cost DFT-based methods allowed bracketing their expected accuracy. These results thus pave the way towards reliable studies of challenging aggregation processes of natural products.
Type de document :
Article dans une revue
Liste complète des métadonnées
Contributeur : Vincent Sol Connectez-vous pour contacter le contributeur
Soumis le : mardi 28 janvier 2014 - 21:33:26
Dernière modification le : dimanche 26 juin 2022 - 13:22:49

Lien texte intégral




Imene Bayach, J.C. Sancho Garcia, Florent Di Meo, Jff Weber, Patrick Trouillas. π-Stacked polyphenolic dimers: A case study using dispersion-corrected methods. Chemical Physics Letters, 2013, 578, pp.120-125. ⟨10.1016/j.cplett.2013.05.064⟩. ⟨hal-00937881⟩



Consultations de la notice