Quantum-chemical calculation of the β-elimination of H2 and the 1,2(2,1)-H exchange reaction in the ethame molecule

  • A. I. Ioffe
  • V. I. Faustov
Physical Chemistry


  1. 1.

    A quantum-chemical calculation by the MINDO/3 method and a theoretical analysis have revealed the possibility of symmetry-allowed reactions involving the synchronous β-elimination of gauche-oriented H atoms from an ethane molecule and the reverse process of the supra, gauche addition of H2 to ethylene.

  2. 2.

    In the case of the model degenerate 1,2(2,1) exchange reaction of anti-oriented H atoms in an ethane molecule, the calculation predicts a somewhat higher activation energy in comparison toβ-elimination; however, the asymmetric transition state of this reaction is considerably more polar.



Ethylene Activation Energy Transition State High Activation Ethane 
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Copyright information

© Plenum Publishing Corporation 1986

Authors and Affiliations

  • A. I. Ioffe
    • 1
  • V. I. Faustov
    • 1
  1. 1.N. D. Zelinskii Institute of Organic ChemistryAcademy of Sciences of the USSRMoscow

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