This article is cited in 4 papers

Communications

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

Yu. A. Borisov, I. S. Akhrem

A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Moscow, Russian Federation

Abstract: 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.

Language: English

DOI: 10.1016/j.mencom.2019.05.035

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