Ananikov V.P. (Ed.) Understanding Organometallic Reaction Mechanisms and Catalysis: Computational and Experimental Tools

Wiley-VCH Verlag GmbH & Co., Cermany, 2015. – 402 p. – ISBN: 3527335625Exploring 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.Mechanisms ofMetal-Mediated C–N Coupling Processes: A Synergistic Relationship between Gas-Phase Experiments and Computational Chemistry
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
Using Metal Vinylidene Complexes to Probe the Partnership Between Theory and Experiment
Ligand, Additive, and Solvent Effects in Palladium Catalysis – Mechanistic Studies En Route to Catalyst Design
Computational Studies on Sigmatropic Rearrangements via -Activation by Palladium and Gold Catalysts
Theoretical Insights into Transition Metal-Catalyzed Reactions of Carbon Dioxide
Catalytically Enhanced NMR of Heterogeneously Catalyzed Hydrogenations
Combined Use of Both Experimental and Theoretical Methods in the Exploration of Reaction Mechanisms in Catalysis by Transition Metals
Is There Something New Under the Sun? Myths and Facts in the Analysis of Catalytic Cycles
Computational Tools for Structure, Spectroscopy and Thermochemistry
ComputationalModeling of Graphene Systems Containing Transition Metal Atoms and Clusters