Contribution to the Theoretical Study of Reaction Mechanisms

  • G. Leroy
  • M. Sana
  • L. A. Burke
  • M.-T. Nguyen
Chapter
Part of the Quantum Theory of Chemical Reactions book series (QTCR, volume 1)

Abstract

We present the principal results that we have obtained in the theoretical study of the mechanisms of 1,3-dipolar cycloadditions, ring-chain isomerizations and (2 + 2) and (2 + 4) cycloadditions.

The originality of our work rests essentially in the detailed analysis of the energetic, geometric, and electronic characteristics along the reaction pathways. In particular, the reorganization of chemical bonds is followed with the help of the evolution of charge centroids for localized orbitals on the reaction path of the supersystem.

Keywords

Transition State High Occupied Molecular Orbital Lone Pair Reaction Path Configuration Interaction 
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 1979

Authors and Affiliations

  • G. Leroy
    • 1
  • M. Sana
    • 1
  • L. A. Burke
    • 1
  • M.-T. Nguyen
    • 1
  1. 1.Laboratoire de Chimie QuantiqueUniversité Catholique de LouvainLouvain-la-NeuveBelgium

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