Abstract
The CC bond cleavage in the phenylethane radical cation ( 1 +.) which gives benzyl cation and methyl radical was investigated MO-theoretically with the MNDO approximation. It was found that significant positive-charge development occurs at the methyl carbon atom in the course of the cleavage. “Three-electron three-orbital three-configuration model” for interpretation and prediction of the dissociative reactivity of arylalkane radical cations is proposed based on the computational results. Results on several derivatives of 1 +. are also reported.
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