Quantum-chemical study of Ni complexes active in reactions of oligomerization of olefins and polymerization of allenes

Conclusions Based on EHM calculations of complexes of ethylene, allene, and dimethylallene with -allylnickel bromide, it was shown that the activity of the corresponding monomers in the oligomerization reaction is determined by the elevated charge density on the terminal C atom of the -allyl ligand in the trans position to the halogen. Addition of alienes to the C atom of -allyl takes place on the central C atom in allene, characterized by a reduced charge density, the activity of the complexes in substitution of the halogen increases in the order Cl < Br< I, and the activity of the monomers increases in the order ethylene < allene < 1,1-dimethylallene.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 8, pp. 1821–1823, August, 1986.