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.

Graphical abstractThe solid state structure of Ti(C6H5COCHCOCH3)2biphen, also the energetically favored isomer from a DFT computational study, adopts the cis–trans–cis configuration with the phenyl ends of the benzoylacetonato ligands in the trans position.Figure optionsDownload full-size imageDownload as PowerPoint slide