List of Contributors XI Preface XV 1 Mechanisms of Metal-Mediated C-N Coupling Processes: A Synergistic Relationship between Gas-Phase Experiments and Computational Chemistry 1 Robert Kretschmer, Maria Schlangen, and Helmut Schwarz 1.1 Introduction 1 1.2 From Metal-Carbon to Carbon-Nitrogen Bonds 2 1.2.1 Thermal Reactions of Metal Carbide and Metal Methylidene Complexes with Ammonia 2 1.2.2 How Metals Control the C-N Bond-Making Step in the Coupling of CH4 and NH3 4 1.2.3 C-N Coupling via SN2 Reactions: Neutral Metal ...
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List of Contributors XI Preface XV 1 Mechanisms of Metal-Mediated C-N Coupling Processes: A Synergistic Relationship between Gas-Phase Experiments and Computational Chemistry 1 Robert Kretschmer, Maria Schlangen, and Helmut Schwarz 1.1 Introduction 1 1.2 From Metal-Carbon to Carbon-Nitrogen Bonds 2 1.2.1 Thermal Reactions of Metal Carbide and Metal Methylidene Complexes with Ammonia 2 1.2.2 How Metals Control the C-N Bond-Making Step in the Coupling of CH4 and NH3 4 1.2.3 C-N Coupling via SN2 Reactions: Neutral Metal Atoms as a Novel Leaving Group 6 1.3 From Metal-Nitrogen to Carbon-Nitrogen Bonds 8 1.3.1 High-Valent Iron Nitride and Iron Imide Complexes 8 1.3.2 Metal-Mediated Hydroamination of an Unactivated Olefin by [Ni(NH2)]+ 11 1.4 Conclusion and Perspectives 12 Acknowledgments 14 References 14 2 Fundamental Aspects of theMetal-Catalyzed C-H Bond Functionalization by Diazocarbenes: Guiding Principles for Design of Catalyst with Non-redox-Active Metal (Such as Ca) and Non-Innocent Ligand 17 Adrian Varela-Alvarez and Djamaladdin G. Musaev 2.1 Introduction 17 2.1.1 Electronic Structure of Free Carbenes 20 2.1.2 Electronic Structure of Metallocarbenes 22 2.2 TheoreticalModels andMethods 25 2.3 Design of Catalyst with Non-redox-Active Metal and Non-Innocent Ligand 26 2.3.1 The Proposed Catalyst: a Coordinatively Saturated Ca(II) Complex 26 2.3.2 Potential Energy Surface of the [(PDI)Ca(THF)3] Catalyzed C-H Bond Alkylation of MeCH2Ph by Unsubstituted N2CH2 Diazocarbene 27 2.3.3 [(PDI)Ca(THF)3]-Catalyzed C-H Bond Alkylation of MeCH2Ph by Donor-Donor (D/D) Diazocarbene N2CPh2 32 2.4 Conclusions and Perspectives 35 Acknowledgment 37 References 37 3 Using Metal Vinylidene Complexes to Probe the Partnership Between Theory and Experiment 41 John M. Slattery, Jason M. Lynam, and Natalie Fey 3.1 Introduction 41 3.1.1 The Partnership between Theory and Experiment 41 3.1.2 Transition-Metal-Stabilized Vinylidenes 42 3.2 Project Planning in Organometallic Chemistry 44 3.2.1 Experimental Methodologies 44 3.2.2 Computational Methodologies 46 3.3 Case Studies 49 3.3.1 Mechanism of Rhodium-Mediated Alkyne to Vinylidene Transformation 50 3.3.2 Using Ligand Assistance to Form Ruthenium-Vinylidene Complexes 54 3.3.3 Vinylidenes in Gold Catalysis 58 3.3.4 Metal Effects on the Alkyne/Vinylidene Tautomer Preference 61 3.4 The Benefits of Synergy and Partnerships 63 References 64 4 Ligand, Additive, and Solvent Effects in Palladium Catalysis - Mechanistic Studies En Route to Catalyst Design 69 Franziska Schoenebeck 4.1 Introduction 69 4.2 The Effect of Solvent in Palladium-Catalyzed Cross Coupling and on the Nature of the Catalytically Active Species 71 4.3 Common Additives in Palladium-Catalyzed Cross-Coupling Reactions - Effect on (Pre)catalyst and Active Catalytic Species 75 4.4 Pd(I) Dimer: Only Precatalyst or Also Catalyst? 79 4.5 Investigation of Key Catalytic Intermediates in High-Oxidation-State Palladium Chemistry 81 4.6 Concluding Remarks 87 References 88 5 Computational Studies on Sigmatropic Rearrangements via Pi-Activation by Palladium and Gold Catalysts 93 Osvaldo Gutierrez and Marisa C. Kozlowski 5.1 Introduction 93 5.1.1 Sigmatropic Rearrangements 93 5.1.2 Metal-Catalyzed Sigmatropic Rearrangements 93 5.2 Palladium as a Catalyst 94 5.2.1 Palladium Alkene Activation 94 5.2.2 Palladium Alkyne Activation 103 5.3 Gold as a Catalyst 103 5.3.1 Gold Alkene Activation 103 5.3.2 Gold Alkyne Activation 108 5.4 Concluding Remarks 117 References 117 6 Theoretical Insights into Transition Metal-Catalyzed Reactions of Carbon Dioxide 121 Ting Fan and Zhenyang Lin 6.1 Introduction 121 6.2 Theoretical Methods 122 6.3 Hydrogenation of CO2 with H2 122 6.4 Coupling Reactions of CO2 and Epoxides 127 6.5 Reduction of CO2 with Organoborons 131 6.6 Carboxylation of Olefins with CO2 134 6.7 Hydrocarboxylation of Olefins with CO2 and H2 134 6.8 Summary 137 Acknowledgment 139 References 139
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