| Abstract
| - The mechanism of the oxygen insertion by dioxiranes into alkane C−H bonds has been investigatedtheoretically. Becke3LYP hybrid DFT calculations with the 6-31G* basis set on the reactions ofdioxirane and cyanodioxirane with methane and on the reactions of cyanodioxirane with ethane,propane, and isobutane predict that the reactions are concerted with highly asynchronous transitionstates. The transition states have considerable diradical character, but are polarized as well.Substituent effects, stereoselectivity, and the possibility of the formation of radical pairs arediscussed.
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