Computational Quantum Chemistry

Insights into Polymerization Reactions

Masoud Soroush

• Publisher: Elsevier
• Year: 2018
• Print ISBN:
  9780128159835
• eBook ISBN:
  9780128159842
• Topic: Physical Sciences
• Subtopic: Physical & Theoretical Chemistry

Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications. - Consolidates more than 10 years of theoretical polymerization reaction research currently scattered across journal articles - Accessibly presents CQC methods applicable to polymerization reactions - Provides researchers with a one-stop source of the latest theoretical developments in polymer reaction engineering

Table of contents

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