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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F13%3A10133653%21RIV14-GA0-11310___
rdf:type
n8:Vysledek skos:Concept
rdfs:seeAlso
http://dx.doi.org/10.1016/j.cattod.2012.08.025
dcterms: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 cluster and 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 decreased due 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 (concerted effect) in the catalysis can be more general phenomenon in CuBTC and perhaps in other MOF materials having large concentration of catalytically active sites as well. 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 cluster and 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 decreased due 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 (concerted effect) in the catalysis can be more general phenomenon in CuBTC and perhaps in other MOF materials having large concentration of catalytically active sites as well.
dcterms:title
Theoretical investigation of the Friedlander reaction catalysed by CuBTC: Concerted effect of the adjacent Cu2 sites Theoretical investigation of the Friedlander reaction catalysed by CuBTC: Concerted effect of the adjacent Cu2 sites
skos:prefLabel
Theoretical investigation of the Friedlander reaction catalysed by CuBTC: Concerted effect of the adjacent Cu2 sites Theoretical investigation of the Friedlander reaction catalysed by CuBTC: Concerted effect of the adjacent Cu2 sites
skos:notation
RIV/00216208:11310/13:10133653!RIV14-GA0-11310___
n8:predkladatel
n9:orjk%3A11310
n3:aktivita
n4:I n4:P
n3:aktivity
I, P(GBP106/12/G015)
n3:cisloPeriodika
April
n3:dodaniDat
n16:2014
n3:domaciTvurceVysledku
n15:5422590 n15:1747681 n15:6218040
n3:druhVysledku
n19:J
n3:duvernostUdaju
n13:S
n3:entitaPredkladatele
n7:predkladatel
n3:idSjednocenehoVysledku
110827
n3:idVysledku
RIV/00216208:11310/13:10133653
n3:jazykVysledku
n20:eng
n3:klicovaSlova
CuBTC; Metal Organic Framework (MOF); Friedlander reaction
n3:klicoveSlovo
n12:Friedlander%20reaction n12:Metal%20Organic%20Framework%20%28MOF%29 n12:CuBTC
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[8AEA55EA56A0]
n3:nazevZdroje
Catalysis Today
n3:obor
n14:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
5
n3:projekt
n18:GBP106%2F12%2FG015
n3:rokUplatneniVysledku
n16:2013
n3:svazekPeriodika
204
n3:tvurceVysledku
Nachtigall, Petr Hermann, Jan Perez-Mayoral, Elena Položij, Miroslav Čejka, Jiří
n3:wos
000314825900015
s:issn
0920-5861
s:numberOfPages
7
n21:doi
10.1016/j.cattod.2012.08.025
n5:organizacniJednotka
11310