Transition metals in coordination environments : computational chemistry and catalysis viewpoints /: computational chemistry and catalysis viewpoints. ([2019])

• Record Type: Book
• Further Information: Note: Editors, Ewa Broclawik, Tomasz Borowski and Mariusz Radoń.
• Editors: Broclawik, Ewa; Borowski, Tomasz; Radoń, Mariusz
• Contents: Intro; Preface; Contents; Contributors; The Electronic Determinants of Spin Crossover Described by Density Functional Theory; 1 Introduction; 2 Fundamentals of Spin Crossover; 2.1 The Dilemma and Choice Between LS and HS; 2.2 The Spectrochemical Series; 2.3 The Thermochemical Spin Series; 2.4 The Oxidation State on the Central Metal Ion; 2.5 Homoleptic SCO Complexes and the Case of Co3+(aq); 2.6 Geometry Preferences and Changes During SCO; 2.7 The Nature of the SCO Transition; 2.8 True Hysteresis and Intrinsic Hysteresis; 3 Important Contributions to Single-Molecule SCO 3.1 Zero-Point Vibrational Energy3.2 Dispersion Contributions to the Spin Crossover Equilibrium; 3.3 Relativistic Stabilization of LS; 3.4 Vibrational Entropy; 4 Performance of DFT for Describing SCO; 4.1 The Massive Role of HF Exchange Favoring HS; 4.2 The Role of the Correlation Functional; 4.3 The Use of Quantum-Chemical Benchmarks and the Post-HF Bias; 4.4 Toward Spin-State-Balanced Density Functionals; 5 Conclusions; References; Anisotropic Magnetic Spin Interactions of Transition Metal Complexes and Metalloenzymes from Spectroscopy and Quantum Chemistry; 1 Introduction 2 Electron Spin Interactions with an External Magnetic Field2.1 The Concept of an Effective Spin Hamiltonian; 3 Quantum Chemical Calculations of EPR Parameters; 4 Structural Information from the Anisotropy of Magnetic Interactions; 4.1 EPR Studies on Single Crystals; 4.2 Model Complexes; 4.3 Transition Metal Containing Enzymes; 5 Conclusion; References; Non-covalent Interactions in Selected Transition Metal Complexes; 1 Introduction; 2 Methods; 2.1 ETS-NOCV Charge and Energy Decomposition Scheme; 2.2 Non-covalent Index (NCI); 2.3 Quantum Theory of Atoms in Molecules (QTAIM) 5.2 Orbital Optimization, State Selection and Convergence5.3 Deviations from Heisenberg Behavior; 5.4 Analysis of Exchange Coupling; 6 Summary and Perspectives; References; New Strategies in Modeling Electronic Structures and Properties with Applications to Actinides; 1 Introduction; 2 A Brief Overview of Actinides and Their Complex Electronic Structure; 3 Electronic Structure Methods in Quantum Chemistry; 3.1 Introducing Relativistic Effects; 3.2 Solving the Electronic Problem; 4 Challenging Examples in Computational Actinide Chemistry; 4.1 Symmetric Dissociation of UO22+
• Publisher Details: Cham, Switzerland : Springer
• Publication Date: 2019
• Copyright Date: 2019
• Extent: 1 online resource
• Subjects: 546.6; Transition metals; Catalysis; Chemistry; SCIENCE / Chemistry / Inorganic; Electronic books; Electronic books
• Languages: English
• ISBNs: 9783030117146; 3030117146
• Related ISBNs: 9783030117139
• Notes: Note: Includes bibliographical references and index.; Note: Vendor-supplied metadata.
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.