Ligand effect on chlorine electron density distribution in titanium tetrachloride complexes

C1 K alpha line shifts and Cl-35 NQR frequencies have been measured for series of titanium tetrachloride complexes. Nonempirical calculations of corresponding free ligands have been carried out on the MP2/6-31G* level. Dependencies of the experimental data obtained on experimental and calculated parameters of ligand donor ability have been analyzed. It is shown that the electron density on acceptor chlorine atoms and the electric field gradient on their nuclei are determined at first by the polarizing effect of the ligand. (C) 2000 John Wiley & Sons, Inc.