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Transition metals in coordination environments : computational chemistry and catalysis viewpoints

Author: Ewa Broclawik; Tomasz Borowski; Mariusz Radoń
Publisher: Cham, Switzerland : Springer, [2019] ©2019
Series: Challenges and advances in computational chemistry and physics, 29.
Edition/Format:   eBook : Document : English
Summary:
This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and  Read more...
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Genre/Form: Electronic books
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Ewa Broclawik; Tomasz Borowski; Mariusz Radoń
ISBN: 9783030117146 3030117146
OCLC Number: 1090060513
Description: 1 online resource.
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+
Series Title: Challenges and advances in computational chemistry and physics, 29.
Responsibility: editors, Ewa Broclawik, Tomasz Borowski and Mariusz Radoń.

Abstract:

This book focuses on the electronic properties of transition metals in coordination environments. As such, the book offers an invaluable resource for all researchers and postgraduate students  Read more...

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