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.
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Soumis le : mardi 28 janvier 2014 - 21:33:26
Dernière modification le : mardi 20 mars 2018 - 16:36:18

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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, Elsevier, 2013, 578, pp.120-125. ⟨10.1016/j.cplett.2013.05.064⟩. ⟨hal-00937881⟩

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