Overview
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.
Full Product Details
Author: Feliu Maseras ,
Agustí Lledós
Publisher: Springer-Verlag New York Inc.
Imprint: Springer-Verlag New York Inc.
Edition: 2002 ed.
Volume: 25
Dimensions:
Width: 15.60cm
, Height: 2.20cm
, Length: 23.40cm
Weight: 1.580kg
ISBN: 9781402009334
ISBN 10: 140200933
Pages: 368
Publication Date: 31 October 2002
Audience:
College/higher education
,
Postgraduate, Research & Scholarly
Format: Hardback
Publisher's Status: Active
Availability: In Print
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Reviews
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)
From the reviews: <p> This book presents an updated account on the status of the computational modeling of homogenous catalysis at the beginning of the 21st century. a ] The reader will be able to use the book as a reference a ] . it should be of interest both to established researchers and to interested graduate students. a ] Indeed an impressive collection of papers that has the freshness and enthusiasm of international authorship. (Current Engineering Practice, Vol. 47, 2002 - 2003)
