| Titre : |
Computational Quantum Chemistry : insights into polymerization reactions |
| Type de document : |
texte imprimé |
| Auteurs : |
Maroud Soroush, Éditeur scientifique |
| Editeur : |
Amsterdam : Elsevier |
| Année de publication : |
2018 |
| Importance : |
XV- 368 P. |
| Présentation : |
Broche, couv. ill. en coul., fig. |
| Format : |
24 cm |
| ISBN/ISSN/EAN : |
978-0-12-815983-5 |
| Langues : |
Anglais (eng) |
| Catégories : |
AB.00 Organic and inorganic chemistry
|
| Mots-clés : |
Polymers Density functional theory Quantum mechanics |
| Index. décimale : |
AB.00 |
| Résumé : |
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 α-Olefin Polymerization Predicted by Computational Chemistry. - 10 Theoretical Insights into Olefin Polymerization Catalyzed by Cationic Organo Rare-Earth Metal Complexes |
