Table of Contents
1. A density functional study on polymerization
processes catalyzed by Pd(II) complexes
2. Introduction
A. Polymerization of propene:
3. Propene polymerization scheme
4. Computational details
5. Propene insertion - calculations
6. Isomerization reactions - calculations
7. Generic system - p-complex stabilization energies
and insertion barriers
8. Generic system - 2,1-insertion preference
9. Generic system - stability of insertion products
10. Isomerisation reactions and stabilities of
isomer complexes
11. Real systems - p-complex stabilization energies
and relative stabilities of isomers
12. Real systems - propene insertion barriers
13. Real systems - steric effects
B. Olefin - methyl acrylate co-polymerization:
14. Olefin - methyl acrylate co-polymerization
scheme
15. Olefin - methyl acrylate co-polymerization
- calculations
16. Acrylate complexes
17. Acrylate insertion
18. Chelate opening - ethylene p-complexes
19. Chelate opening - ethylene insertion
20. Conclusions
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