Computational Quantum Chemistry: Insights Into Polymerization Reactions

ISBN-13: 9780128159835 / Angielski / Miękka / 2018 / 384 str.

Masoud Soroush

Spis treści

1. Polymers, Polymerization Reactions, and Computational Quantum Chemistry 2. A Quantum Mechanical Approach for Accurate Rate Parameters of Free-Radical Polymerization Reactions 3. Determination of Reaction Rate Coefficients in Free-Radical Polymerization Using Density Functional Theory 4. Theoretical Insights Into Thermal Self-Initiation Reactions of Acrylates 5. Theoretical Insights Into Chain Transfer Reactions of Acrylates 6. Theory and Applications of Thiyl Radicals in Polymer Chemistry 7. Contribution of Computations to Metal-Mediated Radical Polymerization 8. A General Model to Explain the Isoselectivity of Olefin Polymerization Catalysts 9. From Mechanistic Investigation to Quantitative Prediction: Kinetics of Homogeneous Transition Metal-Catalyzed a-Olefin Polymerization Predicted by Computational Chemistry 10. Theoretical Insights into Olefin Polymerization Catalyzed by Cationic Organo Rare-Earth Metal Complexes