(Also available in a variety of electronic formats)
Temkin, O.N.
Homogeneous Catalysis with Metal Complexes - Kinetic Aspects and Mechanisms
2012
Print ISBN: 978-0-470-66699-9
(Also available in a variety of electronic formats)
Li, C., Liu, Y. (eds.)
Bridging Heterogeneous and Homogeneous Catalysis
Concepts, Strategies, and Applications
2014
Print ISBN: 978-3-527-33583-1
(Also available in a variety of electronic formats)
Deutschmann, O. (ed.)
Modeling and Simulation of Heterogeneous Catalytic Reactions
From the Molecular Process to the Technical System
2012
Print ISBN: 978-3-527-32120-9
(Also available in a variety of electronic formats)
Beller, M., Renken, A., van Santen, R.A. (eds.)
Catalysis
From Principles to Applications
2012
Print ISBN: 978-3-527-32349-4
Pregosin, P.S.
NMR in Organometallic Chemistry
2012
Print ISBN: 978-3-527-33013-3
(Also available in a variety of electronic formats)
Edited by Valentine P. Ananikov
Understanding Organometallic Reaction Mechanisms and Catalysis
Computational and Experimental Tools
The Editor
Prof. Dr. Valentine P. Ananikov
Russian Academy of Sciences, Zelinsky
Institute of Organic Chemistry
47 Leninski Prospect
119991 Moscow
Russia
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Print ISBN: 978-3-527-33562-6
ePDF ISBN: 978-3-527-67824-2
ePub ISBN: 978-3-527-67822-8
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List of Contributors
Valentine P. Ananikov
Russian Academy of Sciences
Zelinsky Institute of Organic Chemistry
Leninsky Prospekt 47
Moscow, 119991
Russia
and
Lomonosov Moscow State University
Department of Chemistry
Leninskie Gory
Moscow, 119991
Russia
Vincenzo Barone
Scuola Normale Superiore
Piazza dei Cavalieri 7
Pisa I-56126
Italy
Danila A. Barskiy
International Tomography Center
SB RAS, 3A Institutskaya Street
Novosibirsk, 630090
Russia
and
Novosibirsk State University
Department of Natural Sciences
Pirogova Street
Novosibirsk, 630090
Russia
Malgorzata Biczysko
Scuola Normale Superiore
Piazza dei Cavalieri 7
Pisa I-56126
Italy
Ivan Carnimeo
Scuola Normale Superiore
Piazza dei Cavalieri 7
I-56126 Pisa
Italy
Niels Johan Christensen
Technical University of Denmark
Department of Chemistry
Kemitorvet, building 207
Lyngby, DK-2800
Denmark
Ting Fan
The Hong Kong University of Science and Technology
Department of Chemistry
Clear Water Bay
Kowloon
Hong Kong
Natalie Fey
University of Bristol
School of Chemistry
Cantock's Close
Bristol, BS8 1TS
UK
Peter Fristrup
Technical University of Denmark
Department of Chemistry
Kemitorvet, building 207
Lyngby, DK-2800
Denmark
Osvaldo Gutierrez
University of Pennsylvania
Department of Chemistry
Roy and Diana Vagelos
Laboratories
231 S. 34 Street
Philadelphia
19104-6323 PA
USA
Igor V. Koptyug
International Tomography Center
SB RAS, 3A Institutskaya Street
Novosibirsk, 630090
Russia
and
Novosibirsk State University
Department of Natural Sciences
Pirogova Street
Novosibirsk, 630090
Russia
Kirill V. Kovtunov
International Tomography Center
SB RAS, 3A Institutskaya Street
Novosibirsk, 630090
Russia
and
Novosibirsk State University
Department of Natural Sciences
Pirogova Street
Novosibirsk, 630090
Russia
Marisa C. Kozlowski
University of Pennsylvania
Department of Chemistry
Roy and Diana Vagelos Laboratories
S. 34 Street
Philadelphia
19104-6323 PA
USA
Sebastian Kozuch
University of North Texas
Department of Chemistry
Center for Advanced Scientific Computing and Modeling (CASaM)
Denton
TX 76203-5070
USA
Robert Kretschmer
Technische Universität Berlin
Institut für Chemie
Straße des 17. Juni 115
Berlin, 10623
Germany
Zhenyang Lin
The Hong Kong University of Science and Technology
Department of Chemistry
Clear Water Bay
Kowloon
Hong Kong
Daniel Lupp
Technical University of Denmark
Department of Chemistry
Kemitorvet, building 207
Lyngby, DK-2800
Denmark
Jason M. Lynam
University of York
Department of Chemistry
Heslington
York, YO10 5DD
UK
Djamaladdin G. Musaev
Emory University
Cherry L. Emerson Center for Scientific Computation
Dickey Drive
Atlanta
Georgia 30322
USA
Mikhail V. Polynski
Russian Academy of Sciences
Zelinsky Institute of Organic Chemistry
Leninsky Prospekt 47
Moscow, 119991
Russia
and
Lomonosov Moscow State University
Department of Chemistry
Leninskie Gory
Moscow, 119991
Russia
Oleg G. Salnikov
International Tomography Center
SB RAS, 3A Institutskaya Street
Novosibirsk, 630090
Russia
and
Novosibirsk State University
Department of Natural Sciences
Pirogova Street
Novosibirsk, 630090
Russia
Maria Schlangen
Technische Universität Berlin
Institut für Chemie
Straße des 17. Juni 115
Berlin, 10623
Germany
Franziska Schoenebeck
RWTH Aachen University
Institute of Organic Chemistry
Landoltweg 1
Aachen, 52056
Germany
Helmut Schwarz
Technische Universität Berlin
Institut für Chemie
Straße des 17. Juni 115
Berlin, 10623
Germany
Ivan V. Skovpin
International Tomography Center
SB RAS, 3A Institutskaya Street
Novosibirsk, 630090
Russia
and
Novosibirsk State University
Department of Natural Sciences
Pirogova Street
Novosibirsk, 630090
Russia
John M. Slattery
University of York
Department of Chemistry
Heslington
York, YO10 5DD
UK
Adrian Varela-Alvarez
Emory University
Cherry L. Emerson Center for Scientific Computation
Dickey Drive
Atlanta
Georgia 30322
USA
Vladimir V. Zhivonitko
International Tomography Center
SB RAS, 3A Institutskaya Street
Novosibirsk, 630090
Russia
and
Novosibirsk State University
Department of Natural Sciences
Pirogova Street
Novosibirsk, 630090
Russia
Preface
Understanding electronic structure and reactivity of organometallic compounds remains the problem of fundamental importance in modern chemistry. Development of catalysis and organic chemistry was largely governed by elucidation of reaction mechanisms and utilization of this knowledge to control selectivity and improve yields in synthetic applications dealing with medicinal chemistry, preparation of pharmaceutical and biologically active molecules, industrial processes, fine organic synthesis, new generation of smart materials and organic electronics. In recent decades research in these areas was stimulated by rapid progress in quantum chemistry and utilization of theoretical calculations to reveal correlations between molecular structure, properties, and reactivity.
Theoretical calculations using modern quantum chemical methods provided an outstanding opportunity to make a valuable insight into the problem and allowed reliable description of reaction mechanisms in catalysis from the first principles. Application of informative and flexible computational procedures on numerous examples has demonstrated accurate computational modeling – often within the accuracy achieved in experimental measurements.
Not surprisingly, there is a remarkable interest in modern experimental chemistry to understand computational methods and to apply these methods in the everyday research. In fact, the number of publications that contain both – experiment studies and theoretical calculations – was tremendously increased over the last years. It is not uncommon for purely experimental research groups to learn theoretical methods and facilitate mechanistic studies, especially in the fields where experimental capabilities alone are not sufficient to solve the problem. Rapid increase in the computational power of modern personal computers and easy availability of high performance CPUs even further stimulate this tendency. What is important nowadays, is to transfer the knowledge about state-of-the-art theoretical methods and fascinating opportunities they open in the studies of transition metal chemistry and catalysis.
The role of this book is to highlight new horizons in the studies of reaction mechanisms that open joint application of experimental studies and theoretical calculations. The book is aimed to provide first hand experience from known experts that are practically familiar with such complex studies involving both computational and experimental tools.
The present book chapters review organometallic and catalytic reactions in the gas phase, model systems for studying reactions in solution under homogeneous conditions with soluble metal complexes, as well as complex chemical transformations involving heterogeneous systems. Few chapters are dedicated to describe methodology of computational studies for exploration of catalytic cycles and mechanisms of organometallic reactions.
I would like to express my great thanks to the authors that accepted to contribute to the book for their excellent chapters. Finally, I thank Anne Brennfuehrer and Lesley Belfit from Wiley for continuous help and assistance during development of this book project.