Crystal structure and computational study of an oxo-bridged bis-titanium(III) complex.

The solid-state structure of the new compound μ-oxido-bis[dichloridotris(tetrahydrofuran-κO)titanium(III)], [TiClO(CHO)], at 150 K has been determined. The crystal has monoclinic (C2/c) symmetry and the complex features C symmetry about the bridging O atom. Positional disorder is evident in one of the three tetrahydrofuran environments. A post-Hartree-Fock computational analysis indicates that the complex has nearly degenerate triplet and singlet spin states, with the former favoured slightly by ca 2 kJ mol.