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'Pericyclic Reactions' in keywords
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1997 (1)
1979 (1)
1Author    MichaelC. Böhm, Johannes SchüttRequires cookie*
 Title    On the Role of the Pauli Antisymmetry Principle in Pericyclic Reactions  
 Abstract    In the present work we discuss the role of the Pauli antisymmetry principle (PAP) in synchronous pericyclic reactions. These reactions are allowed in the electronic ground state whenever the PAP does not act as a quantum constraint in the transition state. The possible suppression of the influence of the PAP is a peculiarity of Tr electron systems. The PAP is a hidden (= deactivated) variable in the 7t electron subspace of polyenes and (An + 2) annulenes (n = 0, 1, 2,...). In An annulenes (n = 1, 2, 3,...) it leads to minority signs in the kinetic hopping matrix of the 7r electronic wave function and thus to an energetic destabilization. The quantum statistical difference between the above families of 7r systems renders possible a microscopical definition of the quantities "aromaticity" and "antiaromaticity". The sign behaviour of the kinetic hopping elements is used in the discussion of pericyclic reactions. The present quantum statistical description of these reactions is related to the Dewar-Zimmermann and Woodward-Hoffmann rules. 
  Reference    Z. Naturforsch. 52a, 727—738 (1997); received September 4 1997 
  Published    1997 
  Keywords    IT Electron Systems, Pericyclic Reactions, Quantum Statistics, Pauli Antisymmetry Principle 
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 TEI-XML for    default:Reihe_A/52/ZNA-1997-52a-0727.pdf 
 Identifier    ZNA-1997-52a-0727 
 Volume    52 
2Author    Johann GasteigerRequires cookie*
 Title    Automatische Erzeugung pericyclischer Reaktionen Automatic Generation of Pericyclic Reactions  
 Abstract    A formal concept for the treatment of the bond and electron shifts in pericyclic reactions is developed. A new data structure for the representation of molecules allows the design of efficient algorithms. This resulted in a computer program for the exhaustive generation of pericyclic reactions. 
  Reference    (Z. Naturforsch. 34b, 67—75 [1979]; eingegangen am 30. Dezember 1977/14. September 1978) 
  Published    1979 
  Keywords    Pericyclic Reactions, Computer Program, Representation of Molecules, TT-Systems 
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 TEI-XML for    default:Reihe_B/34/ZNB-1979-34b-0067.pdf 
 Identifier    ZNB-1979-34b-0067 
 Volume    34