Zirconaziridinium ions [Cp2Zr(η2-CH2NR2]+ can potentially activate H2 by two routes: σ-bond metathesis, or FLP reactivity. We show here that Zr-C hydrogenolysis by σ-bond metathesis precedes and enables subsequent heterolytic H2 cleavage by FLP pathways. DFT calculations show the involvement of transition states with approximately linear N···H···H and bent Zr···H···H arrangements without any direct Zr-amine interaction.
- SELF-AGGREGATION TENDENCY
- ZIRCONOCENE HYDRIDES