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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

      9  End User License Agreement

      List of Tables

      1 Chapter 2Table 2.1 Properties of frequently used approaches for the dispersion correct...Table 2.2 Scaling behaviors of computational methods.

      List of Illustrations

      1 Chapter 1Scheme 1.1 Cross‐coupling reactions with nucleophiles and electrophiles.Scheme 1.2 Some selected examples of nucleophiles.Scheme 1.3 A brief history of organometallic chemistry.Scheme 1.4 Revealing the reaction mechanism of organometallic catalysis.Scheme 1.5 The resonance structures of (Xantphos)Pd(CH₂NBn₂)⁺.Scheme 1.6 Mechanism of rhodium‐catalyzed coupling reaction of quinoline N‐o...Scheme 1.7 Mechanism study of organometallic catalysis by density functional...

      2 Chapter 2Scheme 2.1 Jacob's ladder of density functionals.Scheme 2.2 The frequently used approaches for the dispersion correction of d...Scheme 2.3 The combination of Gaussian‐type orbitals (GTOs) for the construc...

      3 Chapter 3Scheme 3.1 The coordination of ligand onto metal.Scheme 3.2 Back‐donation bonds in metal‐η²–alkene (a), metal‐η²–dihydrogen (...Figure

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