About: Catalysis by Dynamically Formed Defects in a Metal-Organic Framework Structure: Knoevenagel Reaction Catalyzed by Copper Benzene-1,3,5-tricarboxylate

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About: Catalysis by Dynamically Formed Defects in a Metal-Organic Framework Structure: Knoevenagel Reaction Catalyzed by Copper Benzene-1,3,5-tricarboxylate Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The high catalytic activity and selectivity of the metal-organic framework (MOF) copper benzene-1,3,5-tricarboxylate (CuBTC) that are observed experimentally in the Knoevenagel reaction are explained on the basis of computational investigations by employing a periodic model and density functional theory. Three factors are responsible for the unusually high activity of CuBTC: One, CuBTC can act as a base, and the active methylene reactant is deprotonated, whereas a temporary defect in the framework is formed; two, the thus-formed defect, a Bronsted acid site, simultaneously activates the aldehyde; three, the reaction takes place on two adjacent Cu2+ sites (Lewis acid sites) that are separated by 8.2 Å. The results reported herein show the great versatility of the CuBTC MOF catalyst, including its amphiphilic character and the concerted effect of nearby framework metal cations. The high catalytic activity and selectivity of the metal-organic framework (MOF) copper benzene-1,3,5-tricarboxylate (CuBTC) that are observed experimentally in the Knoevenagel reaction are explained on the basis of computational investigations by employing a periodic model and density functional theory. Three factors are responsible for the unusually high activity of CuBTC: One, CuBTC can act as a base, and the active methylene reactant is deprotonated, whereas a temporary defect in the framework is formed; two, the thus-formed defect, a Bronsted acid site, simultaneously activates the aldehyde; three, the reaction takes place on two adjacent Cu2+ sites (Lewis acid sites) that are separated by 8.2 Å. The results reported herein show the great versatility of the CuBTC MOF catalyst, including its amphiphilic character and the concerted effect of nearby framework metal cations. (en)
Title	Catalysis by Dynamically Formed Defects in a Metal-Organic Framework Structure: Knoevenagel Reaction Catalyzed by Copper Benzene-1,3,5-tricarboxylate Catalysis by Dynamically Formed Defects in a Metal-Organic Framework Structure: Knoevenagel Reaction Catalyzed by Copper Benzene-1,3,5-tricarboxylate (en)
skos:prefLabel	Catalysis by Dynamically Formed Defects in a Metal-Organic Framework Structure: Knoevenagel Reaction Catalyzed by Copper Benzene-1,3,5-tricarboxylate Catalysis by Dynamically Formed Defects in a Metal-Organic Framework Structure: Knoevenagel Reaction Catalyzed by Copper Benzene-1,3,5-tricarboxylate (en)
skos:notation	RIV/00216208:11310/14:10271761!RIV15-MSM-11310___
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GA14-07101S)
http://linked.open...iv/cisloPeriodika	10
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Položij, Miroslav Nachtigall, Petr Rubeš, Miroslav
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 Karlova v Praze / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	6308
http://linked.open...ai/riv/idVysledku	RIV/00216208:11310/14:10271761
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	reaction mechanisms; metal-organic frameworks; Knoevenagel condensation; density functional calculations; copper (en)
http://linked.open.../riv/klicoveSlovo	copper reaction mechanisms metal-organic frameworks Knoevenagel condensation density functional calculations
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[D14414A6A2B9]
http://linked.open...i/riv/nazevZdroje	ChemCatChem
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Kombinované experimentální a teoretické studium katalytických vlastností krystalických porézních organokovových materiálů
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	6
http://linked.open...iv/tvurceVysledku	Nachtigall, Petr Rubeš, Miroslav Čejka, Jiří Položij, Miroslav
http://linked.open...ain/vavai/riv/wos	000342795000011
issn	1867-3880
number of pages	4 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/cctc.201402411
http://localhost/t...ganizacniJednotka	11310

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