DFT and ONIOM Simulation of 1,3-Butadiene Polymerization Catalyzed by Neodymium-Based Ziegler-Natta System

Using modern methods of quantum chemistry, a theoretical substantiation of the high -stereospecificity of 1,3-butadiene polymerization catalyzed by the neodymium-based Ziegler-Natta system was carried out. For DFT and ONIOM simulation, the most -stereospecific active site of the catalytic system was...

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