Computational Quantum Chemistry: Insights into Polymerization Reactions

Description

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. Contents List of Contributors Preface 1 Polymers, Polymerization Reactions, and Computational Quantum Chemistry • Masoud Soroush and Michael C. Grady 2 A Quantum Mechanical Approach for Accurate Rate Parameters of Free-Radical Polymerization Reactions • Ivan A. Konstantinov, and Linda J. Broadbelt 3 Determination of Reaction Rate Coefficients in Free-Radical Polymerization Using Density Functional Theory • Evangelos Mavroudakis, Danilo Cuccato and Davide Moscatelli 4 Theoretical Insights Into Thermal Self-Initiation Reactions of Acrylates • Sriraj Srinivasan, Andrew M. Rappe and Masoud Soroush 5 Theoretical Insights Into Chain Transfer Reactions of Acrylates • Masoud Soroush and Andrew M. Rappe 6 Theory and Applications of Thiyl Radicals in Polymer Chemistry • Michelle L. Coote and Isa Degirmenci 7 Contribution of Computations to Metal-Mediated Radical Polymerization • Rinaldo Poli 8 A General Model to Explain the Isoselectivity of Olefin Polymerization Catalysts • Claudio De Rosa, Rocco Di Girolamo and Giovanni Talarico 9 From Mechanistic Investigation to Quantitative Prediction: Kinetics of Homogeneous Transition Metal-Catalyzed α-Olefin Polymerization Predicted by Computational Chemistry • Christian Ehm, Francesco Zaccaria and Roberta Cipullo 10 Theoretical Insights into Olefin Polymerization Catalyzed by Cationic Organo Rare-Earth Metal Complexes • Xiaohui Kang, Yi Luo and Zhaomin Hou Index