An Electrophilic Addition Reaction in Solution: C2H4 + Cl2. Ab initio studies

  • E. Kochanski
Part of the Quantum Theory Chemical Reactions book series (QTCR, volume 2)


The C2H4 + Cl2 addition reaction has been studied from ab initio SCF calculations, assuming a perpendicular approach of Cl2 along the C2v axis of C2H4 and an intermediate ionic state C2H4 Cl+ + Cl-. It is found that, in gas phase, the energy of C2H4Cl+ + Cl- is much to high for a chemically possible intermediate state; the interaction with solvent molecules may allow the reaction according to this path. The potential energy curve is drawn for this first step of the reaction: within the accuracy of our calculations, no transition state appears in gas phase; the solvent effect is discussed, showing that one or several transition states may occur in solution.


Potential Energy Surface Stabilization Energy Halogen Molecule Trans Addition Electrophilic Addition Reaction 
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Copyright information

© D. Reidel Publishing Company 1980

Authors and Affiliations

  • E. Kochanski
    • 1
  1. 1.Equipe de recherche n° 139 du CNRS - Institut Le BelUniversité Louis PasteurStrasbourg CédexFrance

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