Structural Characterization of a Cationic Zirconocene Dimethylaniline Complex and Related Catalytically Relevant Species

We report the first crystallographically characterized dimethylaniline complex of a group 4 metallocene. [(IPCF)ZrMe(NMe2Ph)][B(C6F5)4] shows strongly coordinated NMe2Ph which does not interchange in solution. DFT calculations suggest that the Zr−N bond is 23 kJ mol−1 stronger than the Zr−Me−Zr bond in [{(IPCF)ZrMe}2(μ-Me)][MeB(C6F5)3], the structure of which is also reported (IPCF = Me2C(C5H4)(fluorenyl)).