Quantum-chemical study of active center models in cis-regulating lanthanoid catalytic systems

Using extended Huckel method quantum-chemical calculations of geometrical and electronic structure of C4H7NdX (X=Cl2, (AlCl4)2, Cl2x3THF) compounds chosen as active center (AC) models in butadiene polymerization under the effect of neodymium containing catalytic system are carried out. Causes of high cis-stereospecific effect of neodymium catalytic system are determined. Cis-structures are chosen at the stage of their coordination on AC. Cis-structure of butadiene molecule in neodymium complex with respect to energy is by 12-16 kJ/mol more preferable than trans-structure