Computational Modeling of Homogeneous Catalysis

Feliu Maseras, Agustí Lledós (Herausgeber)

Buch | Softcover

368 Seiten

2010 | Softcover reprint of the original 1st ed. 2002
Springer-Verlag New York Inc.
978-1-4419-5232-5 (ISBN)

Artikel merken

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.

Computational Methods for Homogeneous Catalysis.- Olefin Polymerization by Early Transition Metal Catalysts.- The Key Steps in Olefin Polymerization Catalyzed by Late Transition Metals.- Hydrogenation of Carbon Dioxide.- Catalytic Enantioselective Hydrogenation of Alkenes.- Isomerization of Double and Triple C-C Bonds at a Metal Center.- Rhodium Diphosphine Hydroformylation.- Transition Metal Catalyzed Borations.- Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous Catalysts with First-Principles and Combined QM/MM Molecular Dynamics Simulations.- Olefin Dihydroxylation.- The Dötz Reaction: A Chromium Fischer Carbene-Mediated Benzannulation Reaction.- Mechanism of Olefin Epoxidation by Transition Metal Peroxo Compounds.- The N?N Triple Bond Activation by Transition Metal Complexes.

Erscheint lt. Verlag	7.12.2010
Reihe/Serie	Catalysis by Metal Complexes ; 25
Zusatzinfo	XII, 368 p.
Verlagsort	New York, NY
Sprache	englisch
Maße	155 x 235 mm
Themenwelt	Naturwissenschaften ► Chemie ► Anorganische Chemie
	Naturwissenschaften ► Chemie ► Organische Chemie
	Naturwissenschaften ► Chemie ► Physikalische Chemie
ISBN-10	1-4419-5232-2 / 1441952322
ISBN-13	978-1-4419-5232-5 / 9781441952325
Zustand	Neuware