Theoretical investigation of the Friedlander reaction catalysed by CuBTC: Concerted effect of the adjacent Cu2 sites

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F13%3A10133653" target="_blank" >RIV/00216208:11310/13:10133653 - isvavai.cz</a>
Alternative codes found
RIV/61388955:_____/13:00394907
Result on the web
<a href="http://dx.doi.org/10.1016/j.cattod.2012.08.025" target="_blank" >http://dx.doi.org/10.1016/j.cattod.2012.08.025</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cattod.2012.08.025" target="_blank" >10.1016/j.cattod.2012.08.025</a>

Result language
angličtina
Original language name
Theoretical investigation of the Friedlander reaction catalysed by CuBTC: Concerted effect of the adjacent Cu2 sites
Original language description
The possible mechanisms of Friedlander reaction were investigated computationally for an uncatalysed reaction and for the reaction catalysed by Lewis or Bronsted acids. Calculations were performed at the density functional theory level employing clusterand periodic models. A particular emphasis was put on the mechanism of Friedlander reaction catalysed by Lewis acid Cu2+ sites in CuBTC MOF; aldolization path was favoured over imination path in the case of CuBTC catalyst. The efficiency of CuBTC catalyst was due to two complementary effects: (i) the barriers of annulation step were significantly lowered due to the interaction of reactants with the coordinatively unsaturated Cu2+ site (cus) and (ii) barriers of dehydration reaction steps were decreaseddue to a concerted effect of two adjacent Cu2+ cus sites (separated just by 8.1 angstrom) interacting simultaneously with the corresponding reaction intermediates. It is proposed that the simultaneous involvement of two adjacent cus sites
Czech name
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Czech description
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Type
J<sub>x</sub> - 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/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Intelligent design of nanoporous adsorbents and catalysts</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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