Theoretical Study of Isoprene Polymerization Catalyzed by the Neodymium-Based Ziegler–Natta System

In this work, a theoretical study of the isoprene polymerization process was carried out using a cis-stereospecific neodymium Ziegler–Natta catalyst. The results obtained allowed us to conclude that the main reasons for the formation of highly stereoregular cis-1,4-polyisoprene are the lower activation energy of the monomer addition process in the cis-conformation (~50 kJ/mol) and the low probability of anti-syn-isomerization of the terminal unit of the growing macrochain. It was shown that for asymmetric isoprene, the most probable is the formation of macromolecules in which the monomer units are added according to the “tail-to-head” type.