Computational modeling of homogeneous catalysis / edited by Feliu Maseras and Agustí Lledós.

Format:

Book

Contributor:

Maseras, Feliu.

Lledós, Agustí.

Series:

Catalysis by metal complexes ; v. 25.

Catalysis by metal complexes ; v. 25

Language:

English

Subjects (All):

Catalysis--Computer simulation.

Catalysis.

Physical Description:

xii, 365 pages : illustrations ; 25 cm.

Place of Publication:

Dordrecht ; Boston : Kluwer Academic Publishers, [2002]

Summary:

Traditionally, the application of computational chemistry to homogeneous catalysis had been limited because of the size and complexity of the molecules involved. However, recent progress in both computer power and theoretical methods have led to a new scenario where calculations can have a significant impact in both the understanding and the optimization of catalytic cycles. As a result, computational modelling is now an essential tool for the characterization and understanding of the reaction mechanisms at play in 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.

Contents:

Computational Methods for Homogeneous Catalysis / Feliu Maseras, Agusti Lledos 1

Olefin Polymerization by Early Transition Metal Catalysts / Luigi Cavallo 23

The Key Steps in Olefin Polymerization Catalyzed by Late Transition Metals / Artur Michalak, Tom Ziegler 57

Hydrogenation of Carbon Dioxide / Shigeyoshi Sakaki, Yasuo Musashi 79

Catalytic Enantioselective Hydrogenation of Alkenes / Steven Feldgus, Clark R. Landis 107

Isomerization of Double and Triple C-C Bonds at a Metal Center / Eric Clot, Odile Eisenstein 137

Rhodium Diphosphine Hydroformylation / Jorge J. Carbo, Feliu Maseras, Carles Bo 161

Transition Metal Catalyzed Borations / Xin Huang, Zhengyang Lin 189

Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous Catalysts with First-Principles and Combined QM/MM Molecular Dynamics Simulations / Alessandra Magistrato, Antonio Togni, Ursula Rothlisberger, Tom K. Woo 213

Olefin Dihydroxylation / Thomas Strassner 253

The Dotz Reaction: A Chromium Fischer Carbene-Mediated Benzannulation Reaction / Miquel Sola, Miquel Duran, Maricel Torrent 269

Mechanism of Olefin Epoxidation by Transition Metal Peroxo Compounds / Notker Rosch, Cristiana Di Valentin, Ilya V. Yudanov 289

The N[identical with]N Triple Bond Activation by Transition Metal Complexes / Djamaladdin G. Musaev, Harold Basch, Keiji Morokuma 325.

Notes:

Includes bibliographical references and index.

ISBN:

140200933X

OCLC:

50725130