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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F14%3A00506777" target="_blank" >RIV/61388955:_____/14:00506777 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11310/14:10271761

Výsledek na webu

<a href="http://hdl.handle.net/11104/0297946" target="_blank" >http://hdl.handle.net/11104/0297946</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/cctc.201402411" target="_blank" >10.1002/cctc.201402411</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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 angstrom. 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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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 angstrom. 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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

ChemCatChem

ISSN

1867-3880

e-ISSN

—

Svazek periodika

6

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

4

Strana od-do

2821-2824

Kód UT WoS článku

000342795000011

EID výsledku v databázi Scopus

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