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

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Quantum Theory of Chemical Reactions

Part of the book series: Quantum Theory Chemical Reactions ((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.

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Author information

Authors and Affiliations

  1. Equipe de recherche n° 139 du CNRS - Institut Le Bel, Université Louis Pasteur, B.P. 296/R8, 67008, Strasbourg Cédex, France

    E. Kochanski

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  1. E. Kochanski
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Editor information

Editors and Affiliations

  1. Centre de Mécanique Ondulatoire Appliquée, CNRS, Paris, France

    Raymond Daudel

  2. CNRS, Institut de Biologie Physico-Chimique, Paris, France

    Alberte Pullman

  3. CNRS, Laboratoite de Chimie Théorique, Université de Paris Sud, Orsay, France

    Lionel Salem

  4. CNRS, Université Louis Pasteur, Strasbourg, France

    Alain Veillard

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© 1980 D. Reidel Publishing Company

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Kochanski, E. (1980). An Electrophilic Addition Reaction in Solution: C2H4 + Cl2. Ab initio studies. In: Daudel, R., Pullman, A., Salem, L., Veillard, A. (eds) Quantum Theory of Chemical Reactions. Quantum Theory Chemical Reactions, vol 2. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-9716-1_8

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  • DOI: https://doi.org/10.1007/978-94-010-9716-1_8

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-9718-5

  • Online ISBN: 978-94-010-9716-1

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