Computational Organometallic Chemistry 1st Edition by Yuxue Li, Olaf Wiest, Yundong Wu ISBN 9783642252570 3642252575

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ISBN 10:  3642252575

ISBN 13: 9783642252570

Author:  Yuxue Li, Olaf Wiest, Yundong Wu

 This volume contains a snapshot of the state of the art of computational studies of organometallic reactions, a field that has grown significantly and no single volume can attempt to provide a comprehensive overview. We therefore selected contributions in selected fields from authors in Asia, Europe, and the USA. The volume opens with a contribution by Yuxue Li on zirconium catalysis, a particu-larly timely topic in light of the award of the 2010 Nobel prize in Chemistry to Prof. Negishi, a pioneer in the synthetic application of these reactions. Marcus Meuwley reviews the use of force field methods in organometallic chemistry, which is a new and increasingly important method for the rapid studies of mechanism and selectivity in organometallic chemistry. The hydrogenation of n-systems is discussed in two contributions. Shuhua Li provides a broad overview of different mechanisms for the activation of molecular hydrogen. Forbes et al. discuss the rhodium, ruthenium, and iridium catalysis of this transformation, which is used in a number of large-scale production processes. Two further contributions discuss the oxidative functionalization of unactivated C-H bonds and of olefins. Xin Xu and coworkers provide an overview of the intensely studied field of alkane functiona-lization. The widely used osmylation reaction, for which computational methods. played a crucial role in the determination of the now widely accepted reaction mechanism, is the topic of the contribution by Thomas Strassner and coworkers.

Table of contents: 

1. DFT Studies on Zirconium-Mediated Reactions

2. Computational Organometallic Chemistry with Force Fields

3. New Insights into the Molecular Mechanism of H2 Activation

4. Transition Metal-Catalyzed Hydrogenations

5. Mechanistic Insights into Selective Oxidation of Light Alkanes by Transition Metal Compounds

6. Computational Studies on Osmium-Catalyzed Olefin Oxidation Reactions

7. Reactivity of Metal Carbene Clusters Pt₂CH₂⁺ and PtMCH₂⁺ Toward O₂ and NH₃: A Computational Study

8. Cobalt-Catalyzed Hydroformylation and Cobalt Carbonyl Clusters: Recent Computational Studies

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Tags: Yuxue Li, Olaf Wiest, Yundong Wu, Computational, Organometallic Chemistry