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1993 (1)
1Author    Heiko Jacobsen, Heinz-Bernhard Kraatz, Tom Ziegler, PhilipMichael BoormanRequires cookie*
 Title    Does OF2 Form Stable Transition Metal Complexes? A Density Functional Investigation of the System (OC)5Cr/OF2  
 Abstract    Theory (DFT) within the Local Density Approximation (LDA) was employed to calculate the reaction of OF2 with the metal fragment Cr(CO)5. It is demonstrated that OF2 does not show simple ligand behavior but reacts with the transition metal fragment under oxidative addition, leading to a chromium oxo-complex and transforming two cis CO into fluoroformyl ligands. We calculated this reaction to proceed without any major activation barrier and to be exothermic by about 100 kcal/mol. A possible mechanism for this reaction is discussed. 
  Reference    Z. Naturforsch. 48b, 1348—1354 (1993); received June 17 1993 
  Published    1993 
  Keywords    Oxygen Difluoride, Chromium Pentacarbonyl, Oxidative Addition, Density Functional Theory Density Functional 
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 TEI-XML for    default:Reihe_B/48/ZNB-1993-48b-1348.pdf 
 Identifier    ZNB-1993-48b-1348 
 Volume    48