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

摘要

Novel dichlorobis(β-diketonato)titanium(IV)Ti(C_6H_5OOCHCOR)_2C1_2 and (2,2'-biphenyldiolato)bis(β-dike_tonato)titanium(IV) Ti(C_6H_5COCHCOR)_2biphen complexes with R = CH_3, C_6H_5 and CF_3, 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(C_6H_5COCHCOR)_2biphen complexes exhibit high hydrolytic stability.