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

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About: pi-Stacked polyphenolic dimers: A case study using dispersion-corrected methods Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://www.sciencedirect.com/science/article/pii/S0009261413007331
Description	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. 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. (en)
Title	pi-Stacked polyphenolic dimers: A case study using dispersion-corrected methods pi-Stacked polyphenolic dimers: A case study using dispersion-corrected methods (en)
skos:prefLabel	pi-Stacked polyphenolic dimers: A case study using dispersion-corrected methods pi-Stacked polyphenolic dimers: A case study using dispersion-corrected methods (en)
skos:notation	RIV/61989592:15310/13:33148405!RIV14-MSM-15310___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0058)
http://linked.open...iv/cisloPeriodika	JUL 18 2013
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Trouillas, Patrick
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Palackého v Olomouci / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	96295
http://linked.open...ai/riv/idVysledku	RIV/61989592:15310/13:33148405
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	DFT; sets; analogs; energies; molecules; thermodynamics; accurate; approximate; noncovalent interactions; density-functional theory (en)
http://linked.open.../riv/klicoveSlovo	approximate sets accurate analogs thermodynamics molecules noncovalent interactions DFT density-functional theory energies
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[5FDA815772EC]
http://linked.open...i/riv/nazevZdroje	Chemical Physics Letters
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Regional Centre of Advanced Technologies and Materials
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	578
http://linked.open...iv/tvurceVysledku	Trouillas, Patrick Di Meo, Florent Bayach, Imene Sancho-Garcia, Juan C Weber, Jean-Frederic F
http://linked.open...ain/vavai/riv/wos	000321560000022
issn	0009-2614
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.cplett.2013.05.064
http://localhost/t...ganizacniJednotka	15310

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