Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols
Long-range non-covalent interactions play a key role in the chemistry of natural polyphenols. We have previously proposed a description of supramolecular polyphenol complexes by the B3P86 density functional coupled with some corrections for dispersion. We couple here the B3P86 functional with the D3 correction for dispersion, assessing systematically the accuracy of the new B3P86-D3 model using for that the well-known S66, HB23, NCCE31, and S12L datasets for non-covalent interactions. Furthermore, the association energies of these complexes were carefully compared to those obtained by other dispersion-corrected functionals, such as B(3)LYP-D3, BP86-D3 or B3P86-NL. Finally, this set of models were also applied to a database composed of seven non-covalent polyphenol complexes of the most interest.
KeywordsDFT-D Natural polyphenols Non-covalent interactions
The authors acknowledge computational support from “CALI” (“CAlcul en LImousin”). FDM acknowledges financial support from the Swedish Research Council (Grant No. 621-2014-4646) and SNIC (Swedish National Infrastructure for Computing) for providing computer resources. The work in Limoges (IB and PT) is supported by the “Conseil Régional du Limousin”. PT gratefully acknowledges the support by the Operational Program Research and Development Fund (project CZ.1.05/2.1.00/03.0058 of the Ministry of Education, Youth and Sports of the Czech Republic). IB gratefully acknowledges financial support from “Association Djerbienne en France”.
Compliance with ethical standards
Description of non-covalent refinement within DFT formalism; DFT-D3 parameters for studied functionals; Interaction energies for studied functionals with S66, HB23, and NCCE31 databases; Global statistical analysis including MAD, RMSD, and MD for S66, HB23, NCCE31, and S12L databases; XYZ-coordinates of seven non-covalent polyphenol systems and corresponding stand-alone polyphenols; Assessment of RIJCOSX reliability to energy minimum for C:Q system
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