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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)

Abstract

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.

Keywords

Potential Energy Surface Stabilization Energy Halogen Molecule Trans Addition Electrophilic Addition Reaction 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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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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