Computational Modeling of Homogeneous Catalysis

Computational Modelling of Homogeneous Catalysis is an extensive collection of recent results on a wide array of catalytic processes. The chapters are, in most cases, authored by the researchers who have performed the calculations. The book illustrates the importance of computational modelling in homogeneous catalysis by providing up-to-date reviews of its application to a variety of reactions of industrial interest, including: -olefin polymerization; -hydrogenation; -alkene/alkyne isomerization; -hydroformylation; -hydroboration; hydrosylation; -dihydroxylation; -benzannulation; -epoxidation; -N-N triple bond activation. This book facilitates understanding by experimental chemists in the field on what has already been accomplished and what can be expected from calculations in the near future. In addition, the book provides computational chemists with a first-hand knowledge on the state of the art in this exciting field.

Computational Methods for Homogeneous Catalysis.- Olefin Polymerization by Early Transition Metal Catalysts.- The Key Steps in Olefin Polymerization Catalyzed by Late Transition Metals.- Hydrogenation of Carbon Dioxide.- Catalytic Enantioselective Hydrogenation of Alkenes.- Isomerization of Double and Triple C-C Bonds at a Metal Center.- Rhodium Diphosphine Hydroformylation.- Transition Metal Catalyzed Borations.- Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous Catalysts with First-Principles and Combined QM/MM Molecular Dynamics Simulations.- Olefin Dihydroxylation.- The Dötz Reaction: A Chromium Fischer Carbene-Mediated Benzannulation Reaction.- Mechanism of Olefin Epoxidation by Transition Metal Peroxo Compounds.- The N?N Triple Bond Activation by Transition Metal Complexes.