Theoretical and Experimental Chemistry

, Volume 39, Issue 2, pp 90–95 | Cite as

Mechanisms of C—H Activation in Alkanes by Chromium-Oxo Reagents

  • B. A. Tkachenko
  • T. E. Shubina
  • D. V. Gusev
  • P. A. Gunchenko
  • A. G. Yurchenko
  • P. R. Schreiner
  • A. A. Fokin

Abstract

The mechanisms of activation of a C—H bond by chromium-oxo reagents in the reactions of methane, isobutane, adamantane, and protoadamantane with CrO2(OH)2 were investigated by the BH&HLYP quantum-chemical method in the 6-31G* and 6-311G** (for Cr) basis sets. It was shown that the transition states have clearly defined biradical character and significant transfer of charge from the hydrocarbon to the electrophile.

alkanes chromium-oxo reagents mechanisms quantum-chemical methods 

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Copyright information

© Plenum Publishing Corporation 2003

Authors and Affiliations

  • B. A. Tkachenko
    • 1
  • T. E. Shubina
    • 1
  • D. V. Gusev
    • 1
  • P. A. Gunchenko
    • 1
  • A. G. Yurchenko
    • 1
  • P. R. Schreiner
    • 2
  • A. A. Fokin
    • 1
  1. 1.National Technical University of Ukraine "Kyiv Polytechnical Institute,"KyivUkraine
  2. 2.Institute of Organic ChemistryJustus-Liebig-UniversitätGiessenGermany

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