Theoretical Aspects of Homogeneous Catalysis: Applications of AB Initio Molecular Orbital Theory

ISBN-13: 9789401042123 / Angielski / Miękka / 2012 / 220 str.

Piet W. N. M. van Leeuwen;Keiji Morokuma;J.H. Van Lenthe

Opis

This publication is the first to present the quantitative application of quantum chemistry to organometallic reactions. Great progress has been made in recent years in the calculation of transition states of organometallic conversions in both homo and heterogeneous catalysis. This volume, which contains seven contributions by leading scientists, deals with key reactions of homogeneous catalysis including oxidative addition, migratory insertions, 2+2 additions, the Wacker reaction, and epoxidation. The book provides experimental chemists with an up-to-date overview of the state of the art in this field, and will stimulate an adjustment of views previously based on semiempirical calculations. For researchers and advanced graduate students whose work involves organometallics and catalysis.

Recenzje

`... the book will fill a gap in organometallic chemistry, it provides a good review for the theoretical chemist and should stimulate the practical chemist and the advanced student. The style of all contributions is clear and easy to read ... The book is recommended to anyone interested in the theoretical understanding of chemical phenomena. It is a book to motivate.'
Zeitschrift für Physikalische Chemie, 195 (1996)

` ... provides a variety of excellent examples of the power of modern theory to investigate and to provide insight into the mechanisms of important reaction mechanisms of relatively complex molecular systems. It illustrates the strength of modern theoretical analysis to deal with real-world chemical reactions and clearly confirms that the gap between theoreticians and experimentalists in this area is rapidly narrowing. I strongly recommend this book to those interested in understanding organometallic catalytic processes.'
Applied Organometallic Chemistry, 11 (1997)

Spis treści

Preface; P.W.N.M. van Leeuwen. 1. An Introduction to Quantum Chemical Organometallic Chemistry; P.H.M. Budzelaar, J.H. van Lenthe. 2. Oxidative Addition Reactions; M.R.A. Blomberg, P.E.M. Siegbahn. 3. Alkene Migratory Insertions and C-C Bond Formations; N. Koga, K. Morokuma. 4. Carbonyl Migratory Insertions; N. Koga, K. Morokuma. 5. A Density Functional Study on the [2s+2s] Reactions in Organometallic Chemistry; E. Folga, T. Woo, T. Ziegler. 6. Wacker Reactions; A. Dedieu. 7. Epoxidation of Ethene Catalysed by Manganese(III)-chloro-porphyrin; R. Zwaans, J.H. van Lenthe, D.H.W. den Boer.