C–F bond activation by pentamethylcyclopentadienyl-aluminium(<scp>i</scp>): a combined experimental/computational exercise

Abstract

The reaction of (Cp*Al)₄ with a series of fluoro(hetero)arenes has been investigated and C-F bond activation was observed with perfluorotoluene, pentafluoropyridine as well as 1,2,3,4-tetrafluoro-, pentafluoro- and hexafluorobenzene. The reaction mechanism has been probed by means of DFT calculations and the computational findings are in good agreement with the experimental observations.