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In this work we describe a theoretical investigation of the ethene polymerization reaction catalyzed by a bulky cationic α-diimine Ni(II) complex. We employed the combination of density functional theory (DFT) and molecular mechanics (MM), within the ONIOM approach, to evaluate the structures and energies involved on the most representative reactions observed on ethene polymerization, using the Brookhart catalytic system. All intermediates and transition state structures along these elementary steps were treated as representatives of the polymerization process. We discuss the conformation of the ligands around the active site along the polymerization reaction steps, the coordination angle of the coordinated olefin, p-complexes, and branch formation of the growing chain during the polymerization process.

Quantum mechanics/molecular mechanics investigation of the ethene polymerization mechanism catalyzed by a bulky diimine-Ni(II) complex