Theoretical investigation of the Friedlander reaction catalysed by CuBTC: Concerted effect of the adjacent Cu2 sites
Identifikátory výsledku
Kód výsledku v 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>
Nalezeny alternativní kódy
RIV/61388955:_____/13:00394907
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Theoretical investigation of the Friedlander reaction catalysed by CuBTC: Concerted effect of the adjacent Cu2 sites
Popis výsledku v původním jazyce
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
Název v anglickém jazyce
Theoretical investigation of the Friedlander reaction catalysed by CuBTC: Concerted effect of the adjacent Cu2 sites
Popis výsledku anglicky
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
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
CF - Fyzikální chemie a teoretická chemie
OECD FORD obor
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Návaznosti výsledku
Projekt
<a href="/cs/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Vývoj nových nanoporézních adsorbentů a katalyzátorů</a><br>
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2013
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Catalysis Today
ISSN
0920-5861
e-ISSN
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Svazek periodika
204
Číslo periodika v rámci svazku
April
Stát vydavatele periodika
NL - Nizozemsko
Počet stran výsledku
7
Strana od-do
101-107
Kód UT WoS článku
000314825900015
EID výsledku v databázi Scopus
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