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 ser ies of titanium tetrachloride complexes. Nonempirical calculations of corre sponding free ligands have been carried out on the MP2/6-31G* level. Depend encies of the experimental data obtained on experimental and calculated par ameters of ligand donor ability have been analyzed. It is shown that the el ectron density on acceptor chlorine atoms and the electric field gradient o n their nuclei are determined at first by the polarizing effect of the liga nd. (C) 2000 John Wiley & Sons, Inc.