Understanding Organometallic Reaction Mechanisms and Catalysis Computational and Experimental Tools 1st Edition by Ananikov Valentin 3527335625 9783527335626
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ISBN 10: 3527335625
ISBN 13: 978-3527335626
Author: Ananikov P. Valentin
Exploring and highlighting the new horizons in the studies of reaction mechanisms that open joint application of experimental studies and theoretical calculations is the goal of this book.
The latest insights and developments in the mechanistic studies of organometallic reactions and catalytic processes are presented and reviewed. The book adopts a unique approach, exemplifying how to use experiments, spectroscopy measurements, and computational methods to reveal reaction pathways and molecular structures of catalysts, rather than concentrating solely on one discipline. The result is a deeper understanding of the underlying reaction mechanism and correlation between molecular structure and reactivity. The contributions represent a wealth of first-hand information from renowned experts working in these disciplines, covering such topics as activation of small molecules, C-C and C-Heteroatom bonds formation, cross-coupling reactions, carbon dioxide converison, homogeneous and heterogeneous transition metal catalysis and metal-graphene systems. With the knowledge gained, the reader will be able to improve existing reaction protocols and rationally design more efficient catalysts or selective reactions.
An indispensable source of information for synthetic, analytical, and theoretical chemists in academia and industry.
Understanding Organometallic Reaction Mechanisms and Catalysis Computational and Experimental Tools 1st Table of contents:
1. Introduction to Organometallic Chemistry
1.1 The Role of Organometallic Chemistry in Catalysis
1.2 Overview of Organometallic Reactions
1.3 Mechanistic Studies in Organometallic Catalysis
1.4 Computational and Experimental Approaches to Mechanistic Studies
2. Experimental Techniques for Studying Organometallic Reactions
2.1 Kinetic Studies and Reaction Rate Measurements
2.2 Spectroscopic Techniques (NMR, IR, UV-Vis, EPR, etc.)
2.3 X-ray Crystallography of Organometallic Complexes
2.4 Reaction Pathways and Transition-State Characterization
2.5 Time-Resolved Spectroscopy and In Situ Studies
3. Computational Tools in Organometallic Chemistry
3.1 Computational Chemistry Basics and Methods
3.2 Quantum Chemical Calculations and Their Application to Organometallic Systems
3.3 Molecular Dynamics and Monte Carlo Simulations
3.4 Density Functional Theory (DFT) in Organometallic Catalysis
3.5 Computational Prediction of Reaction Mechanisms and Pathways
3.6 Modeling and Simulating Reaction Environments
4. Fundamentals of Organometallic Reaction Mechanisms
4.1 Bonding and Reactivity in Organometallic Complexes
4.2 Oxidative Addition and Reductive Elimination
4.3 Ligand Substitution and Protonation Reactions
4.4 Insertion and β-Hydride Elimination Processes
4.5 Electron-Transfer and Redox Processes in Organometallic Catalysis
5. Catalysis by Organometallic Complexes
5.1 Mechanisms of Homogeneous Catalysis
5.2 Key Organometallic Catalytic Cycles
5.3 Examples of Organometallic Catalysis: Hydrogenation, Olefin Polymerization, and Cross-Coupling Reactions
5.4 Catalysis in Fine Chemicals and Pharmaceuticals
5.5 Organometallic Catalysts in Environmental Applications
6. Case Studies in Organometallic Catalysis
6.1 The Mechanism of the Wacker Oxidation
6.2 Olefin Metathesis Catalysis
6.3 The Suzuki-Miyaura Cross-Coupling Reaction
6.4 The Role of Organometallic Complexes in C-H Activation
6.5 Enantioselective Catalysis and Chiral Organometallic Complexes
7. Challenges and Advances in Organometallic Mechanistic Studies
7.1 Challenges in Determining Reaction Mechanisms
7.2 Advances in Real-Time Reaction Monitoring
7.3 The Role of Intermediates and the Development of New Tools
7.4 Understanding Non-Classical Pathways in Organometallic Catalysis
7.5 Hybrid Experimental and Computational Approaches
8. Future Directions in Organometallic Reaction Mechanisms and Catalysis
8.1 New Trends in Organometallic Catalyst Design
8.2 Advanced Computational Tools and Methods for Mechanistic Study
8.3 Organometallic Catalysis for Sustainable and Green Chemistry
8.4 Developing Robust Catalysts for Industrial Applications
8.5 Future Prospects in Organometallic Mechanistic Research
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