Abstract
The reactions of the methylhydroperoxide anion with various alkyl chlorides proceeding according to S N2 mechanism were investigated by means of semiempirical AM1, PM3 and MNDO methods. The minimum energy reaction pathways and structures of stationary points were calculated. The reactivities of the alkyl chlorides used as electrophiles were estimated based on the S N2 reaction energy barrier. The results of the AM1, PM3 and MNDO calculations were compared.
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