BONDING AND COORDINATING ACTIVATION OF NEUTRAL eta(6)-BENZENE COMPLEX OF RARE EARTH

The electronic structure and coordinating activation of chemical bonds of eta(6)-benzene complex of neodymium have been studied by INDO method. The results show that the coordination of NdCl3 to AlCl3 through six mu(2)-Cl may decrease the Lewis acidity of the Nd ion, the charge difference on Nd and Cl, and polarity of Nd-Cl bonds, which leads to the increasing of the solubility of NdCl3 in benzene and the stability of the eta(6)-benzene complex of neodymium. The coordination of benzene molecule to neodymium ion decreases the strength of C-C and C-H bonds in benzene and enhances the alkylation affinity of the benzene ring obviously.