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Elsevier, Chemical Physics Letters, (578), p. 120-125, 2013

DOI: 10.1016/j.cplett.2013.05.064

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

Journal article published in 2013 by Imene Bayach, J. C. Sancho Garcia ORCID, Florent Di Meo ORCID, Jff-F. F. Weber ORCID, Patrick Trouillas
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This paper is available in a repository.

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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 pi-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 pi-pi 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.