Quantum-chemical study of Ni complexes active in reactions of oligomerization of olefins and polymerization of allenes |
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Authors: | I V Kiriya E A Mushina N A Borisova A A Bagatur'yants B A Krentsel' |
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Institution: | (1) Institute of Chemical Physics, Academy of Sciences of the USSR, Moscow |
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Abstract: | 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. |
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