Intermolecular versus intramolecular C-H activation reaction in the thermolysis of [Ru(Me)Cp*(PMe2Ph)2] (Cp* = η5-C5Me5): formation and crystallographic characterisation of [Ru(Ph)Cp*(PMe2Ph)2]

Thermolysis of the ruthenium(II) methyl complex [Ru(Me)Cp*(PMe2Ph)2] (1) in benzene gives methane and [Ru(Ph)Cp*(PMe2Ph)2] (2), which is slowly converted to the orthometallated derivative (3). 2 was structurally characterised by single-crystal X-ray diffraction experiments. DFT calculations for ground, intermediate and transition states were done and fitted well with the experiments.