Electronic structure of titanium tetrachloride complexes

Chlorine K_α-line and ³⁵Cl NQR frequency shifts were measured for a series of titanium tetrachloride complexes. Ab initio calculations of the electronic structure of the corresponding free ligands were performed at the MP2/6-31G* level. The dependences of the obtained results on the experimental and calculated parameters characterizing the donating abilities of the ligands were analyzed. The electron density on the chlorine atoms of the acceptor is mainly determined by the polarization effects, while the electric field gradient at the Cl nuclei is mainly due to the multiplicity of the metal-chlorine bonds.