The regiochemistry of propene insertion promoted by metallocene and postmetallocene Column 4 metal catalysts is investigated with quantum mechanics techniques. It is shown that steric effects dominate the regiochemistry of monomer insertion with classical metallocene-based catalysts, whereas both electronic and steric effects contribute to the regiochemistry of propene insertion with postmetallocene catalysts.
ASJC Scopus subject areas
- Modeling and Simulation
- Computer Science Applications