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A low-coordinate cobalt(I) complex, LtBuCo [LtBu=bulky β-diketiminate ligand] was reported to be capable of cleaving the CF bond in fluoroarenes. To investigate the mechanism of CF bond activation, a simplified ligand model (LMeCo) with methyl substituents was first used as a guide before the full LtBuCo complex was calculated. DFT calculations indicate the free energy change of CF oxidative addition...
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