Computational Modeling of Homogeneous Catalysis (Hardcover)

Feliu Maseras

ISBN 10: 140200933X / ISBN 13: 9781402009334

Published by Kluwer Academic Publishers, New York, NY, 2002

About this Item

Hardcover. 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. Featuring a collection of results on an array of catalytic processes, this book illustrates the importance of computational modelling in homogeneous catalysis by providing reviews of its application to a variety of reactions of industrial interest. Shipping may be from our Sydney, NSW warehouse or from our UK or US warehouse, depending on stock availability.

Seller Inventory # 9781402009334

Bibliographic Details

• Title: Computational Modeling of Homogeneous Catalysis (Hardcover)
• Publisher: Kluwer Academic Publishers, New York, NY
• Publication Date: 2002
• Language: English
• ISBN 10: 140200933X
• ISBN 13: 9781402009334
• Binding: Hardcover
• Condition: new

About this title

Synopsis

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.

Review

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)