DFT B3LYP/6-311+G* calculation study of a new nonclassical mechanism of electrophilic functionalization of aromatic C–H bond via aryl cation formation

Mendeleev Communications（2019）

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摘要

The DFT B3LYP-/6-311+G* calculations of the reactions beween 1,3,5-Ad3C6H3 (Ad=1-adamantyl) and CBr3+Al2Br7− with or without CO reveal that only sp3 C–H route occurs.

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关键词

electrophilic functionalization,new nonclassical mechanism

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