An X-ray structure analysis and spectral and magnetic studies of some complex compounds of titanium (III) with unidentate ligands

Abstract

The crystal and molecular structure of hexaureatitanium(III) iodide, [TiCCOCNHg)^)^]!^!*^ been determined from a complete set of counter collected, three-dimensional x-ray diffraction intensity data. Refinement by conventional Fourier and least squares techniques was to a final residual of 0.064- The complex crystallizes in the space group R3c with a = 17 67A, c = 14 ISA, and six formula units in the o o unit cell (/> = / o bs / calc 2.06. /) _ = 2.03 g/cm ) The titanium atom 3 occupies a special position of D symmetry and is surrounded by six oxygen atoms at the vertices of a slightly distorted octahedron, the three ligand molecules above the plane of the titanium being rotated through an angle of 5.55° with respect to the three below the plane. The iodide ions form essentially linear chains parallel to the crystallographic three-fold axis Ligand field calculations based on the molecular structure so determined have been used to interpret the spectral and magnetic properties of the complex. It has been found that for the form of trigonal distortion observed in hexaureatltanium(III) iodide; all ligand field splittings can be expressed in terms of the single parameter Dq. The ligand field calculations indicate an orbital singlet (^A ) ground term and the recently published single crystal

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