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.
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Tkachenko, B.A., Shubina, T.E., Gusev, D.V. et al. Mechanisms of C—H Activation in Alkanes by Chromium-Oxo Reagents. Theoretical and Experimental Chemistry 39, 90–95 (2003). https://doi.org/10.1023/A:1024021507928
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DOI: https://doi.org/10.1023/A:1024021507928