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The DFT B3LYP/6-31G* calculations were carried out for the reactions of C6H6 and Ad3C6H3 (Ad=1,3,5-adamantyl) with superelectrophile CBr3+ as a model of superelectrophilic catalyst CBr3+ Al2Br7−. The reaction of C6H6 with CBr3+ proceeds via the classical scheme of electrophilic reactions of aromatic C−H bond to form initially the barrier-free σ-complex C6H6CBr3+. This mechanism was confirmed by the...
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