Computational Modeling of Homogeneous Catalysis

✍ Scribed by Feliu Maseras, Agustí Lledós (auth.), Feliu Maseras, Agustí Lledós (eds.)

• Publisher: Springer US
• Year: 2002
• Tongue: English
• Leaves: 372
• Series: Catalysis by Metal Complexes 25
• Edition: 1
• Category: Library

✦ Synopsis

From the reviews:

"This book presents an updated account on the status of the computational modeling of homogenous catalysis at the beginning of the 21st century. … The reader will be able to use the book as a reference … . it should be of interest both to established researchers and to interested graduate students. … Indeed an impressive collection of papers that has the freshness and enthusiasm of international authorship." (Current Engineering Practice, Vol. 47, 2002 - 2003)

✦ Table of Contents

Computational Methods for Homogeneous Catalysis....Pages 1-21
Olefin Polymerization by Early Transition Metal Catalysts....Pages 23-56
The Key Steps in Olefin Polymerization Catalyzed by Late Transition Metals....Pages 57-78
Hydrogenation of Carbon Dioxide....Pages 79-105
Catalytic Enantioselective Hydrogenation of Alkenes....Pages 107-135
Isomerization of Double and Triple C-C Bonds at a Metal Center....Pages 137-160
Rhodium Diphosphine Hydroformylation....Pages 161-187
Transition Metal Catalyzed Borations....Pages 189-212
Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous Catalysts with First-Principles and Combined QM/MM Molecular Dynamics Simulations....Pages 213-252
Olefin Dihydroxylation....Pages 253-268
The Dötz Reaction: A Chromium Fischer Carbene-Mediated Benzannulation Reaction....Pages 269-287
Mechanism of Olefin Epoxidation by Transition Metal Peroxo Compounds....Pages 289-324
The N≡N Triple Bond Activation by Transition Metal Complexes....Pages 325-361

✦ Subjects

Organometallic Chemistry; Catalysis; Physical Chemistry; Computer Applications in Chemistry; Inorganic Chemistry; Organic Chemistry