Isomer distribution and structure of (2,2′-biphenyldiolato)bis(β-diketonato)titanium(IV) complexes: A single crystal X-ray, solution NMR and computational study

Novel dichlorobis(β-diketonato)titanium(IV) Ti(C6H5COCHCOR)2Cl2 and (2,2′-biphenyldiolato)bis(β-diketonato)titanium(IV) Ti(C6H5COCHCOR)2biphen complexes with R = CH3, C6H5 and CF3, are synthesized and characterized by X-ray crystallography and further physical methods. There is a good agreement between DFT calculated and experimental structural data. A configurational analysis gives a calculated isomer distribution that is in agreement with the experimental data derived from low temperature 1H NMR spectroscopy. The Ti(C6H5COCHCOR)2biphen complexes exhibit high hydrolytic stability.