Effect of DFT Methods and Dispersion Correction Models in ONIOM Methodology on the Activation Energy of Butadiene Polymerization on a Neodymium‐Based Ziegler–Natta Catalyst
Alexey N. Masliy,
Ildar G. Akhmetov,
Andrey M. Kuznetsov
et al.
Abstract:In present work, using the double layer ONIOM methodology, we simulated the stages of initiation and growth of the polymer chain during the polymerization of butadiene on a neodymium‐based Ziegler–Natta catalyst. The DFT methods B3LYP and PBE0 in combination with the Def2‐TZVP atomic basis set were used as high‐level methods in ONIOM. Grimme's semi‐empirical XTB1 method was used as a low‐level method. In our previous work, the mechanism of butadiene polymerization on a neodymium‐containing Ziegler–Natta cataly… Show more
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