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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F14%3A10271761" target="_blank" >RIV/00216208:11310/14:10271761 - isvavai.cz</a>

Alternative codes found

RIV/61388955:_____/14:00506777

Result on the web

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

DOI - Digital Object Identifier

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

Result language

angličtina

Original language name

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

Original language 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 ?. 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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/GA14-07101S" target="_blank" >GA14-07101S: Combined Experimental and Theoretical Investigation of Catalytic Properties of Metal Organic Frameworks</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2014

Confidentiality

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

Name of the periodical

ChemCatChem

ISSN

1867-3880

e-ISSN

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Volume of the periodical

6

Issue of the periodical within the volume

10

Country of publishing house

DE - GERMANY

Number of pages

4

Pages from-to

2821-2824

UT code for WoS article

000342795000011

EID of the result in the Scopus database

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