Читать книгу Computational Methods in Organometallic Catalysis - Yu Lan - Страница 2
Table of Contents
Оглавление1 Cover
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 Rh‐Catalyzed Cycloadditions References 9 Theoretical Study of Ir‐Catalysis 9.1 Ir‐Catalyzed Hydrogenations 9.2 Ir‐Catalyzed Hydrofunctionalizations 9.3 Ir‐Catalyzed Borylations 9.4 Ir‐Catalyzed Aminations 9.5 Ir‐Catalyzed C—C Bond Coupling Reactions References 10 Theoretical Study of Fe‐Catalysis 10.1 Fe‐Mediated Oxidations 10.2 Fe‐Mediated Hydrogenations 10.3 Fe‐Mediated Hydrofunctionalizations 10.4 Fe‐Mediated Dehydrogenations 10.5 Fe‐Catalyzed Coupling Reactions References 11 Theoretical Study of Ru‐Catalysis 11.1 Ru‐Mediated C—H Bond Activation 11.2 Ru‐Catalyzed Hydrogenations 11.3 Ru‐Catalyzed Hydrofunctionalizations 11.4 Ru‐Mediated Dehydrogenations 11.5 Ru‐Catalyzed Cycloadditions 11.6 Ru‐Mediated Metathesis References 12 Theoretical Study of Mn‐Catalysis 12.1 Mn‐Mediated Oxidation of Alkanes 12.2 Mn‐Mediated C—H Activations 12.3 Mn‐Mediated Hydrogenations 12.4 Mn‐Mediated Dehydrogenations References 13 Theoretical Study of Cu‐Catalysis 13.1 Cu‐Mediated Ullmann Condensations 13.2 Cu‐Mediated Trifluoromethylations 13.3 Cu‐Mediated C—H Activations 13.4 Cu‐Mediated Alkyne Activations 13.5 Cu‐Mediated Carbene Transformations 13.6 Cu‐Mediated Nitrene Transformations 13.7 Cu‐Catalyzed Hydrofunctionalizations 13.8 Cu‐Catalyzed Borylations References 14 Theoretical Study of Ag‐Catalysis 14.1 Ag‐Mediated Carbene Complex Transformations 14.2 Ag‐Mediated Nitrene Transformations 14.3 Ag‐Mediated Silylene Transformations 14.4 Ag‐Mediated Alkyne Activations References 15 Theoretical Study of Au‐Catalysis 15.1 Au‐Mediated Alkyne Activations 15.2 Au‐mediated Alkene Activations 15.3 Au‐mediated Allene Activations 15.4 Au‐mediated Enyne Transformations References
8 Index
