About: Dispersion interactions of carbohydrates with condensate aromatic moieties: theoretical study on the CH-pi interaction additive properties

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About: Dispersion interactions of carbohydrates with condensate aromatic moieties: theoretical study on the CH-pi interaction additive properties Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	In this article we present the first systematic study of the additive properties (i.e. degree of additivity) of the carbohydrate-aromatic moiety CH-pi dispersion interaction. The additive properties were studied on the beta-D-glucopyranose, beta-D-mannopyranose and alpha-L-fucopyranose complexes with the naphthalene molecule by comparing the monodentate (single CH-pi) and bidentate (two CH-pi) complexes. All model complexes were optimized using the DFT-D approach, at the BP/def2-TZVPP level of theory. The interaction energies were refined using single point calculations at highly correlated ab initio methods at the CCSD(T)/CBS level, calculated as EMP2 CBS + (ECCSD(T) - EMP2)Small Basis. In this article we present the first systematic study of the additive properties (i.e. degree of additivity) of the carbohydrate-aromatic moiety CH-pi dispersion interaction. The additive properties were studied on the beta-D-glucopyranose, beta-D-mannopyranose and alpha-L-fucopyranose complexes with the naphthalene molecule by comparing the monodentate (single CH-pi) and bidentate (two CH-pi) complexes. All model complexes were optimized using the DFT-D approach, at the BP/def2-TZVPP level of theory. The interaction energies were refined using single point calculations at highly correlated ab initio methods at the CCSD(T)/CBS level, calculated as EMP2 CBS + (ECCSD(T) - EMP2)Small Basis. (en)
Title	Dispersion interactions of carbohydrates with condensate aromatic moieties: theoretical study on the CH-pi interaction additive properties Dispersion interactions of carbohydrates with condensate aromatic moieties: theoretical study on the CH-pi interaction additive properties (en)
skos:prefLabel	Dispersion interactions of carbohydrates with condensate aromatic moieties: theoretical study on the CH-pi interaction additive properties Dispersion interactions of carbohydrates with condensate aromatic moieties: theoretical study on the CH-pi interaction additive properties (en)
skos:notation	RIV/60461373:22330/11:43891972!RIV12-MSM-22330___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0068), P(GD301/09/H004), P(LC06030), Z(MSM0021622413), Z(MSM6046137305)
http://linked.open...iv/cisloPeriodika	31
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Spiwok, Vojtěch
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	Vysoká škola chemicko-technologická v Praze / Fakulta potravinářské a biochemické technologie
http://linked.open...dnocenehoVysledku	194856
http://linked.open...ai/riv/idVysledku	RIV/60461373:22330/11:43891972
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	dispersion interactions; DFT; ab initio (en)
http://linked.open.../riv/klicoveSlovo	ab initio DFT dispersion interactions
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[35ED0DCA5742]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CE
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Central european institute of technology Molecular and structural biology of selected antitumor drugs. From mechanistic studies to chemotherapy of tumors Biomolecular centre
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	13
http://linked.open...iv/tvurceVysledku	Koča, Jaroslav Kozmon, Stanislav Matuška, Radek Spiwok, Vojtěch
http://linked.open...ain/vavai/riv/wos	000293172300036
http://linked.open...n/vavai/riv/zamer	Proteiny v metabolismu a při interakci organismů s prostředím Teoretické základy potravinářských a biochemických technologií
issn	1463-9076
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/c1cp21071h
http://localhost/t...ganizacniJednotka	22330

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