About: Theoretical investigation of the Friedlander reaction catalysed by CuBTC: Concerted effect of the adjacent Cu2 sites     Goto   Sponge   NotDistinct   Permalink

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  • 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. (en)
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 (en)
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 (en)
skos:notation
  • RIV/00216208:11310/13:10133653!RIV14-GA0-11310___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • I, P(GBP106/12/G015)
http://linked.open...iv/cisloPeriodika
  • April
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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  • 110827
http://linked.open...ai/riv/idVysledku
  • RIV/00216208:11310/13:10133653
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • CuBTC; Metal Organic Framework (MOF); Friedlander reaction (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [8AEA55EA56A0]
http://linked.open...i/riv/nazevZdroje
  • Catalysis Today
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
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http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 204
http://linked.open...iv/tvurceVysledku
  • Nachtigall, Petr
  • Čejka, Jiří
  • Hermann, Jan
  • Položij, Miroslav
  • Perez-Mayoral, Elena
http://linked.open...ain/vavai/riv/wos
  • 000314825900015
issn
  • 0920-5861
number of pages
http://bibframe.org/vocab/doi
  • 10.1016/j.cattod.2012.08.025
http://localhost/t...ganizacniJednotka
  • 11310
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