Computational Organometallic Chemistry

  • Olaf Wiest
  • Yundong Wu

Table of contents

  1. Front Matter
    Pages i-vii
  2. Jing Huang, Michael Devereux, Franziska Hofmann, Markus Meuwly
    Pages 19-46
  3. Guixiang Zeng, Yong Guo, Shuhua Li
    Pages 47-60
  4. Aaron Forbes, Vincenzo Verdolino, Paul Helquist, Olaf Wiest
    Pages 61-112
  5. Dominik Munz, Alexander Poethig, Thomas Strassner
    Pages 143-168

About this book


Computational methods have become an indispensible tool for elucidating the mechanism of organometallic reactions. This snapshot of state-of-the-art computational studies provides an overview of the vast field of computational organometallic chemistry. Authors from Asia, Europe and the US have been selected to contribute a chapter on their specialist areas. Topics addressed include: DFT studies on zirconium-mediated reactions, force field methods in organometallic chemistry, hydrogenation of π-systems, oxidative functionalization of unactivated C-H bonds and olefins, the osmylation reaction, and cobalt carbonyl clusters. The breadth and depth of the contributions demonstrate not only the crucial role that computational methods play in the study of a wide range of organometallic reactions, but also attest the robust health of the field, which continues to benefit from, as well as inspire novel experimental studies.


Catalytica catalyst Cobalt Carbonyl Clusters Hydrogen activation LFMM Metal-Catalyzed Hydrogenations Osmium Catalyzed Olefin Oxidation Pt-containing metal-carbene cations SIBFA VALBOND TRANS hydroformylation

Editors and affiliations

  • Olaf Wiest
    • 1
  • Yundong Wu
    • 2
  1. 1., Department of Chemistry and BiochemistryUniversity of Notre DameNotre DameUSA
  2. 2.Shenzhen Graduate School, Key Lab of Chemical GenomicsPeking UniversityPekingChina, People's Republic

Bibliographic information