Computational Modeling of Homogeneous Catalysis

375 Pages·2003·9.51 MB·English

by  Maseras F.

COMPUTATIONAL MODELING OF HOMOGENEOUS CATALYSIS
Catalysis by Metal Complexes
Volume 25
Editors:
Brian James, University of British Columbia, Vancouver, Canada
Piet W. N. M. van Leeuwen, University of Amsterdam, The Netherlands
Advisory Board:
Albert S.C. Chan, The Hong Kong Polytechnic University, Hong Kong
Robert Crabtee, Yale University, U.S.A.
David Cole-Hamilton, University of St Andrews, Scotland
István Horváth, Eotvos Lorand University, Hungary
Kyoko Nozaki, University of Tokyo, Japan
Robert Waymouth, Stanford University, U.S.A.
The titles published in this series are listed at the end of this volume.
COMPUTATIONAL MODELING OF
HOMOGENEOUS CATALYSIS
edited by
Feliu Maseras
Unitat de Química Física,
Universitat Autònoma de Barcelona,
Bellaterra, Catalonia, Spain
and
Agustí Lledós
Unitat de Química Física,
Universitat Autònoma de Barcelona,
Bellaterra, Catalonia, Spain
KLUWER ACADEMIC PUBLISHERS
NEW YORK, BOSTON, DORDRECHT, LONDON, MOSCOW
eBookISBN: 0-306-47718-1
Print ISBN: 1-4020-0933-X
©2002 Kluwer Academic Publishers
NewYork, Boston, Dordrecht, London, Moscow
Print ©2002 Kluwer Academic Publishers
Dordrecht
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Contents
Contributors vii
Acknowledgements ix
Preface xi
Computational Methods for Homogeneous Catalysis 1
FELIUMASERAS AND AGUSTÍLLEDÓS
Olefin Polymerization by Early Transition Metal Catalysts 23
LUIGICAVALLO
The Key Steps in Olefin Polymerization Catalyzed by Late Transition
Metals 57
ARTURMICHALAK ANDTOMZIEGLER
Hydrogenation of Carbon Dioxide 79
SHIGEYOSHISAKAKI ANDYASUOMUSASHI
Catalytic Enantioselective Hydrogenation of Alkenes 107
STEVENFELDGUS ANDCLARKR. LANDIS
Isomerization of Double and Triple C-C Bonds at a Metal Center 137
ERICCLOT ANDODILEEISENSTEIN
v
vi Contents
Rhodium Diphosphine Hydroformylation 161
JORGEJ.CARBÓ,FELIUMASERAS, AND CARLESBO
Transition Metal Catalyzed Borations 189
XINHUANG AND ZHENGYANGLIN
Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous
Catalysts with First-Principles and Combined QM/MM Molecular
Dynamics Simulations 213
ALESSANDRAMAGISTRATO,ANTONIOTOGNI,URSULA
RÖTHLISBERGER, AND TOMK.WOO
Olefin Dihydroxylation 253
THOMASSTRASSNER
The Dötz Reaction: A Chromium Fischer Carbene-Mediated Benzannulation
Reaction 269
MIQUELSOLÀ,MIQUELDURAN, AND MARICELTORRENT
Mechanism of Olefin Epoxidation by Transition Metal Peroxo Compounds
289
NOTKERRÖSCH,CRISTIANADIVALENTIN, AND ILYAV.YUDANOV
The Triple Bond Activation by Transition Metal Complexes 325
DJAMALADDING.MUSAEV,HAROLDBASCH, AND KEIJIMOROKUMA
Index 363
Contributors
Harold Basch. Department of Chemistry, Bar-Ilan University, Ramat-
Gan, 52900, Israel.
Carles Bo. Departament de Química Física i Inorgànica, Universitat
Rovira i Virgili, Pl.Imperial Tarraco, 1, 43005 Tarragona, Spain.
Luigi Cavallo. Dipartimento di Chimica, Università di Salerno, Via
Salvador Allende, I-84081, Baronissi (SA) Italy.
Jorge J. Carbó. Unitat de Química Física, Edifi C.n, Universitat
Autònoma de Barcelona, 08193 Bellaterra, Barcelona, Spain.
Eric Clot. LSDSMS (UMR 5636), Case courrier 14, Université
Montpellier II, Place Eugène Bataillon, 34095 MontpellierCedex 5, France.
Miquel Duran. Institut de Química Computacional and Departament de
Química,Universitat de Girona, E-17071 Girona, Catalonia, Spain.
Odile Eisenstein. LSDSMS (UMR 5636), Case courrier 14, Université
Montpellier II, Place Eugène Bataillon, 34095 Montpellier Cedex 5, France.
Steven Feldgus. Department of Chemistry, University of Wisconsin-
Madison, 1101 University Avenue, Madison, WI 53706, USA
Xin Huang. Deparment of Chemistry, The Hong Kong University of
Science and Technology, Clear Water Bay, Kowloon, Hong Kong, People’s
Republic of China.
Clark R. Landis. Department of Chemistry, University of Wisconsin-
Madison, 1101 University Avenue, Madison, WI 53706, USA
Zhengyang Lin. Deparment ofChemistry, The Hong Kong University of
Science and Technology, Clear Water Bay, Kowloon, Hong Kong, People’s
Republic of China.
Agustí Lledós. Unitat de Química Física, Edifici Cn, Universitat
Autònoma de Barcelona, 08193 Bellaterra, Catalonia, Spain.
vii
viii Contributors
Alessandra Magistrato. Laboratory of Inorganic Chemistry, Swiss
Federal Institute of Technology, ETH Zentrum, CH-8092 Zürich,
Switzerland.
Feliu Maseras. Unitat de Química Física, Edifici Cn, Universitat
Autònoma de Barcelona, 08193 Bellaterra, Catalonia, Spain.
Artur Michalak. Department of Theoretical Chemistry, Faculty of
Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Cracow, Poland.
Keiji Morokuma. Cherry L. Emerson Center for Scientific Computation,
and Department of Chemistry,Emory University, Atlanta, Georgia, 30322,
USA.
Djamaladdin G. Musaev. Cherry L. Emerson Center for Scientific
Computation, and Department of Chemistry,Emory University, Atlanta,
Georgia, 30322, USA.
Yasuo Musashi. Information Processing Center, Kumamoto University,
Kurokami 2-39-1, Kumamoto 860-8555 Japan.
Notker Rösch. Institut für Physikalische und Theoretische Chemie,
Technische UniversitätMünchen,85747 Garching, Germany.
Ursula Röthlisberger. Laboratory of Inorganic Chemistry, Swiss
Federal Institute of Technology, ETH Zentrum, CH-8092 Zürich,
Switzerland.
Shigeyoshi Sakaki. Department of Molecular Engineering, Graduate
School of Engineering, Kyoto University, Sakyo-ku, Kyoto606-8501, Japan.
Miquel Solà. Institut de Química Computacional and Departament de
Química, Universitat de Girona, E-17071 Girona, Catalonia, Spain.
Thomas Strassner. Institut für Anorganische Chemie, Technische
UniversitätMünchen, Lichtenbergstrasse 4, D-85747 Garching, Germany.
Antonio Togni. Laboratory of Inorganic Chemistry, Swiss Federal
Institute of Technology, ETH Zentrum, CH-8092 Zürich, Switzerland.
Maricel Torrent. Medicinal Chemistry Dept., Merck Research
Laboratories, Merck & Co., West Point PA, USA.
Cristiana Di Valentin. Dipartimento di Scienza dei Materiali, Università
degli Studi di Milano-Bicocca, via Cozzi 53, 20125 Milano, Italy.
Tom K. Woo. Department of Chemistry, The University of Western
Ontario, London, Ontario, Canada, N6A 5B7.
Ilya V. Yudanov Boreskov Institute of Catalysis, Siberian Branch of the
Russian Academy of Sciences, 630090 Novosibirsk, Russia
Tom Ziegler. Department of Chemistry, University of Calgary,
University Drive 2500, Calgary, Alberta, Canada T2N 1N4.
Acknowledgements
We must first thank all the contributors for their positive response to our
call, their dedicated effort and the timely submission of their chapters. We
must also thank the people at Kluwer Academic Publishers, especially Jan
Willem Wijnen and Emma Roberts for their support and patience with our
not always fully justifieddelays.
We want to finally thank all the graduate students in our group during
these last years: Gregori Ujaque, Lourdes Cucurull-Sánchez, Guada Barea,
Jorge J. Carbó, Jaume Tomàs, Jean-Didier Maréchal, Nicole Dölker, Maria
Besora, Galí Drudis and David Balcells. For creating the environment where
the research, even the compilation of edited volumes, is a more enjoyable
task.
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