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Sökning: WFRF:(Pogocki D.)

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1.
  • Danilczuk, M., et al. (författare)
  • EPR and DFT study on the stabilization of radiation-generated methyl radicals in dehydrated Na-A zeolite
  • 2006
  • Ingår i: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 110:48, s. 24492-24497
  • Tidskriftsartikel (refereegranskat)abstract
    • Electron paramagnetic resonance (EPR) spectroscopy was applied to study paramagnetic species stabilized in Na-A zeolite exposed to gaseous methane and ?-irradiated at 77 K. Two types of EPR spectra were recorded during thermal annealing of zeolite up to room temperature. Owing to the results for the zeolite exposed to 13CH4 the multiplet observed at 110 K was assigned to a ?CH3?Na+ complex. After decay of the multiplet, the isotropic quartet of methyl radical was recorded in the temperature range of 170-280 K. On the basis of the EPR parameters it is postulated that ?CH3 radicals in this temperature region are able to freely rotate inside the zeolite cage. The structures of the ?CH3?Na+ adsorption complex and respective hyperfine coupling constants were calculated by applying DFT quantum chemical methods. Two different models were applied to represent the zeolite framework: the 6T structure of one six-membered ring and the 3T cluster. The hyperfine coupling constants calculated for the ?CH3?Na+ adsorption complex for both applied models show very good agreement with those obtained experimentally. © 2006 American Chemical Society.
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2.
  • Danilczuk, M, et al. (författare)
  • Interaction of silver atoms with ethylene in Ag-SAPO-11 molecular sieve : an EPR and DFT study
  • 2004
  • Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 6:6, s. 1165-1168
  • Tidskriftsartikel (refereegranskat)abstract
    • The formation of silver-ethylene complexes in dehydrated Ag-SAPO-11 molecular sieve have been observed by electron paramagnetic resonance spectroscopy (EPR) after gamma-irradiation at 77 K. Such reactive intermediate can play an important role in catalytic conversion of ethylene on silver loaded molecular sieves. The Ag(C2H4)(2) stabilized inside relatively small channels of SAPO-11 molecular sieve it is observed even at 290 K. The 'gas-phase' geometries of Ag(C2H4) and Ag(C2H4)(2) complexes, and respective hyperfine coupling constants were calculated applying DFT quantum chemical methods. The hyperfine coupling constants calculated for Ag(C2H4)(2) complex of D-2h symmetry are in very good agreement with those obtained experimentally.
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  • Resultat 1-2 av 2
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tidskriftsartikel (2)
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refereegranskat (2)
Författare/redaktör
Lund, Anders (2)
Danilczuk, M. (2)
Michalik, J. (2)
Pogocki, D. (2)
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Linköpings universitet (2)
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Engelska (2)

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