Krüger J1, Leppkes J1, Ehm C2, Lentz D1.
Chem Asian J. 2016 Nov 7;11(21):3062-3071. doi: 10.1002/asia.201601036. Epub 2016 Sep 23.Several functionalized and non-functionalized perfluoroarenes were catalytically transformed into their para-hydrodefluorinated products by using catalytic amounts of titanocene difluoride and stoichiometric amounts diphenylsilane. Turnover numbers of up to 93 were observed. Solution density functional theory calculations at the M06-2X/TZ(PCM)//M06-2X/TZ(PCM) level of theory provided insight into the mechanism of TiIII -catalyzed aromatic hydrodefluorination. Read More