Quantum mechanical models for organometallic reactivity

Authors

  • A. L. Tchougréeff

    Corresponding author
    1. L. Y. Karpov Institute of Physical Chemistry, Vorontsovo pole 10, 103064 Moscow, Russia
    • L. Y. Karpov Institute of Physical Chemistry, Vorontsovo pole 10, 103064 Moscow, Russia
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Abstract

A general scheme for theoretical treatment of organometallic reactivity is proposed. It is based upon the notion that the reactivity of a molecule is strongly affected by its coordination to metal-containing fragments. Based upon this idea we describe the large-scale organometallic reactions as reactions of the ligands in the coordination spheres of transition metal complexes. We propose here a quantum mechanical framework for analysis of effects of coordination on the reactivity and give several examples of qualitative energy profiles for reactions in the ligand spheres of transition metal complexes. © 1996 John Wiley & Sons, Inc.

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