Computational Methods in Organometallic Catalysis. Yu Lan

      

      Table of Contents

      1  Cover

      2  Title Page

      3  Copyright

      4  Foreword

      5  Preface

      6  Part I: Theoretical View of Organometallic Catalysis 1 Introduction of Computational Organometallic Chemistry 1.1 Overview of Organometallic Chemistry 1.2 Using Computational Tool to Study the Organometallic Chemistry Mechanism References 2 Computational Methods in Organometallic Chemistry 2.1 Introduction of Computational Methods 2.2 Density Functional Theory (DFT) Methods 2.3 Basis Set and Its Application in Mechanism Studies 2.4 Solvent Effect 2.5 How to Choose a Method in Computational Organometallic Chemistry 2.6 Revealing a Mechanism for An Organometallic Reaction by Theoretical Calculations 2.7 Overview of Popular Computational Programs 2.8 The Limitation of Current Computational Methods References 3 Elementary Reactions in Organometallic Chemistry 3.1 General View of Elementary Reactions in Organometallic Chemistry 3.2 Coordination and Dissociation 3.3 Oxidative Addition 3.4 Reductive Elimination 3.5 Insertion 3.6 Elimination 3.7 Transmetallation 3.8 Metathesis References

      7  Part II: On the Mechanism of Transition‐metal‐assisted Reactions 4 Theoretical Study of Ni‐Catalysis 4.1 Ni‐Mediated C—H Bond Activation 4.2 Ni‐Mediated C—Halogen Bond Cleavage 4.3 Ni‐Mediated C—O Bond Activation 4.4 Ni‐Mediated C—N Bond Cleavage 4.5 Ni‐Mediated C—C Bond Cleavage 4.6 Ni‐Mediated Unsaturated Bond Activation 4.7 Ni‐Mediated Cyclization References 5 Theoretical Study of Pd‐Catalysis 5.1 Pd‐Catalyzed Cross‐coupling Reactions 5.2 Pd‐Mediated C—Hetero Bond Formation 5.3 Pd‐Mediated C—H Activation Reactions 5.4 Pd‐Mediated Activation of Unsaturated Molecules 5.5 Allylic Pd Complex References 6 Theoretical Study of Pt‐Catalysis 6.1 Mechanism of Pt‐Catalyzed C—H Activation 6.2 Mechanism of Pt‐Catalyzed Alkyne Activation 6.3 Mechanism of Pt‐Catalyzed Alkene Activation References 7 Theoretical Study of Co‐Catalysis 7.1 Co‐Mediated C—H Bond Activation 7.2 Co‐Mediated Cycloadditions 7.3 Co‐Catalyzed Hydrogenation 7.4 Co‐Catalyzed Hydroformylation 7.5 Co‐Mediated Carbene Activation 7.6 Co‐Mediated Nitrene Activation References 8 Theoretical Study of Rh‐Catalysis 8.1 Rh‐Mediated C—H Activation Reactions 8.2 Rh‐Catalyzed C—C Bond Activations and Transformations 8.3 Rh‐Mediated C—Hetero Bond Activations 8.4 Rh‐Catalyzed Alkene Functionalizations 8.5 Rh‐Catalyzed Alkyne Functionalizations 8.6 Rh‐Catalyzed Addition Reactions of Carbonyl Compounds 8.7 Rh‐Catalyzed Carbene Transformations 8.8 Rh‐Catalyzed Nitrene Transformations 8.9