eBook

Computational modeling of homogeneous catalysis

Maseras, Feliu, Lledós, Agustí

2002

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 facilit.

• Publisher: Kluwer Academic,Springer,Springer US
• Subject: Catalysis / Catalysis -- Computer simulation / Chemistry / Chemistry and Materials Science / Chemistry, inorganic / Chemistry, Organic / Chemistry, Physical organic / Computer Applications in Chemistry / Computer simulation / Inorganic Chemistry / Organic Chemistry / Organometallic Chemistry / Physical Chemistry
• ISBN: 9781402009334, 140200933X, 9781441952325, 9781475784510, 1475784511, 1441952322