Title page -- Copyright -- Dedication -- About the Editors -- Marcel Swart -- Miquel Costas -- List of Contributors -- Foreword -- Acknowledgments -- 1 General Introduction to Spin States -- 1.1 Introduction -- 1.2 Experimental Chemistry: Reactivity, Synthesis and Spectroscopy -- 1.3 Computational Chemistry: Quantum Chemistry and Basis Sets -- References -- 2 Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States -- 2.1 Introduction -- 2.2 What Is the Problem with Theory? -- 2.3 Validation and Application Studies -- 2.4 Concluding Remarks -- Acknowledgments -- References -- 3 Ab Initio Wavefunction Approaches to Spin States -- 3.1 Introduction and Scope -- 3.2 Wavefunction-Based Methods for Spin States -- 3.3 Spin Crossover -- 3.4 Magnetic Coupling -- 3.5 Spin States in Biochemical and Biomimetic Systems -- 3.6 Two-State Reactivity -- 3.7 Concluding Remarks -- References -- 4 Experimental Techniques for Determining Spin States -- 4.1 Introduction -- 4.2 Magnetic Measurements -- 4.3 EPR Spectroscopy -- 4.4 Mössbauer Spectroscopy -- 4.5 X-ray Spectroscopic Techniques -- 4.6 NMR Spectroscopy -- 4.7 Other Techniques -- 4.A Appendix -- References -- 5 Molecular Discovery in Spin Crossover -- 5.1 Introduction -- 5.2 Theoretical Background -- 5.3 Thermal SCO Systems: Fe(II) -- 5.4 SCO in Non-d6 Systems -- 5.5 Computational Methods -- 5.6 Outlook -- References -- 6 Multiple Spin-State Scenarios in Organometallic Reactivity -- 6.1 Introduction -- 6.2 "Spin-Forbidden" Reactions and Two-State Reactivity -- 6.3 Spin-State Changes in Transition Metal Complexes -- 6.4 Spin-State Changes in Catalysis -- 6.5 Concluding Remarks -- References -- 7 Principles and Prospects of Spin-States Reactivity in Chemistry and Bioinorganic Chemistry -- 7.1 Introduction -- 7.2 Spin-States Reactivity.

7.3 Prospects of Two-State Reactivity and Multi-State Reactivity -- 7.4 Concluding Remarks -- Acknowledgement -- Note Added in Proof -- References -- 8 Multiple Spin-State Scenarios in Gas-Phase Reactions -- 8.1 Introduction -- 8.2 Experimental Methods for the Investigation of Metal-Ion Reactions -- 8.3 Multiple State Reactivity: Reactions of Metal Cations with Methane -- 8.4 Effect of the Oxidation State: Reactions of Metal Hydride Cations with Methane -- 8.5 Two-State Reactivity: Reactions of Metal Oxide Cations -- 8.6 Effect of Ligands -- 8.7 Effect of Noninnocent Ligands -- 8.8 Concluding Remarks -- References -- 9 Catalytic Function and Mechanism of Heme and Nonheme Iron(IV)-Oxo Complexes in Nature -- 9.1 Introduction -- 9.2 Cytochrome P450 Enzymes -- 9.3 Nonheme Iron Dioxygenases -- 9.4 Conclusions -- 9.5 Acknowledgments -- References -- 10 Terminal Metal-Oxo Species with Unusual Spin States -- 10.1 Introduction -- 10.2 Bonding -- 10.3 Case Studies -- 10.4 Reactivity -- 10.5 Summary -- Note Added in Proof -- References -- 11 Multiple Spin Scenarios in Transition-Metal Complexes Involving Redox Non-Innocent Ligands -- 11.1 Introduction -- 11.2 Survey of Non-Innocent Ligands -- 11.3 Identification of Non-Innocent Ligands -- 11.4 Selected Examples of Biological and Chemical Systems Involving Non-Innocent Ligands -- 11.5 Concluding Remarks -- References -- 12 Molecular Magnetism -- 12.1 Introduction -- 12.2 Molecular Magnetism: Motivations, Early Achievements and Foundations -- 12.3 Molecular Nanomagnets (MNM) -- 12.4 Switchable Systems -- 12.5 Molecular-Based Magnetic Refrigerants -- 12.6 Quantum Manipulation of the Electronic Spin for Quantum Computing -- 12.7 Perspectives Toward Applications and Concluding Remarks -- References.

13 Electronic Structure, Bonding, Spin Coupling, and Energetics of Polynuclear Iron-Sulfur Clusters - A Broken Symmetry Density Functional Theory Perspective -- 13.1 Introduction -- 13.2 Iron-Sulfur Coordination: Geometric and Electronic Structure -- 13.3 Spin Polarization Splitting and the Inverted Level Scheme -- 13.4 Spin Coupling and the Broken Symmetry Method -- 13.5 Electron Localization and Delocalization -- 13.6 Polynuclear Systems - Competing Heisenberg Interactions and Spin-Dependent Delocalization -- 13.7 Preamble to Three Major Topics: Iron-Sulfur-Nitrosyls, Adenosine-5′-Phosphosulfate Reductase, and the Proximal Cluster of Membrane-Bound [NiFe]-Hydrogenase -- 13.8 Concluding Remarks -- 13.9 Acknowledgments -- References -- 14 Environment Effects on Spin States, Properties, and Dynamics from Multi-Level QM/MM Studies -- 14.1 Introduction -- 14.2 The Quantum Spin Hamiltonian - Linking Theory and Experiment -- 14.3 The Solvent as an Environment -- 14.4 Effect of Different Levels of QM and MM Treatment -- 14.5 Illustrative Bioinorganic Examples -- 14.6 From Static Spin-State Properties to Dynamics and Kinetics of Electron Transfer -- 14.7 Final Remarks and Conclusions -- 14.8 Acknowledgments -- References -- 15 High-Spin and Low-Spin States in {FeNO}7, FeIV=O, and FeIII-OOH Complexes and Their Correlations to Reactivity -- 15.1 Introduction -- 15.2 High- and Low-Spin {FeNO}7 Complexes: Correlations to O2 Activation -- 15.3 Low-Spin (S = 1) and High-Spin (S = 2) FeIV=O Complexes -- 15.4 Low-Spin (S = 1/2) and High-Spin (S = 5/2) FeIII-OOH Complexes -- 15.5 Concluding Remarks -- 15.6 Acknowledgments -- References -- Note -- 16 NMR Analysis of Spin Densities -- 16.1 Introduction and Scope -- 16.2 Spin Density Distribution in Transition Metal Complexes -- 16.3 NMR of Paramagnetic Molecules -- 16.4 Analysis of Spin Densities by NMR.

16.5 Probing Spin Densities in Paramagnetic Metalloproteins -- 16.6 Conclusions and Outlook -- References -- 17 Summary and Outlook -- 17.1 Summary -- 17.2 Outlook -- References -- Index -- EULA.