Aluminum(i) β-diketiminato complexes activate C(sp2)–F and C(sp3)–F bonds by different oxidative addition mechanisms: a DFT study

Abstract

DFT computations reveal different reaction mechanisms for the oxidative addition of C(sp²)–F and C(sp³)–F bonds to the Al(I) complexes: a concerted mechanism for C(sp²)–F and a stepwise mechanism for C(sp³)–F involving fluoride transfer and the formation and recombination of an ion pair.