Transition State Modeling for Catalysis

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This volume contains the latest research on the applications of computational chemistry, computational biochemistry, and computational physics to the new field of direct modeling of transition states for catalytic reactions. It includes all types of catalysts: organometals,
metals and metalloids, metal oxides and zeolites, and enzymes.
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Editorial Reviews

The 38 contributions from the March-April 1998 symposium cover both homogeneous and heterogeneous catalysis, including organometallic catalysts, biological systems, zeolites and metal oxides, and metal surfaces. The emphasis is on actual transition state modeling, in contrast to the much more widely studied topic of precursor binding. Topics of the papers include the performance of density functionals for transition states, molecular reaction modeling from ab-initio molecular dynamics, theoretical studies of ethyl and ethylene conversion on nickel and platinum, kinetic theory and transition state simulation of dynamics in zeolites, and enzymatic transition state structures constrained by experimental kinetic isotope effects. Distributed by Oxford University Press. Annotation c. Book News, Inc., Portland, OR (
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Product Details

  • ISBN-13: 9780841236103
  • Publisher: American Chemical Society
  • Publication date: 4/8/1999
  • Series: ACS Symposium Series, #721
  • Pages: 548
  • Product dimensions: 6.10 (w) x 9.10 (h) x 1.10 (d)

Meet the Author

University of Minnesota

Emory University

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Table of Contents

1 Quantum Catalysis: The Modeling of Catalytic Transition States 2
2 Performance of Density Functionals for Transition States 20
3 Transition State Modeling of Asymmetric Epoxidation Catalysts 33
4 Transition States in Catalysis and Biochemistry 49
5 Enzymes, Abzymes, Chemzymes - Theozymes? 61
6 Solvent as Catalyst: Computational Studies of Organic Reactions in Solution 74
7 Molecular Reaction Modeling from Ab-Initio Molecular Dynamics 88
8 Transition States for Proton Transfer Reactions in Late Transition Metal Chemistry and Catalysis: [sigma]-Bond Metathesis Pathways 100
9 Reaction Mechanisms of Transition Metal Catalyzed Processes 114
10 Catalysis of the Hydrosilation and Bis-Silylation Reactions 128
11 Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 13: Methane, Ethylene, and Acetylene Activation at a Cationic Iridium Center 138
12 Transition States for Oxidative Addition to Three-Coordinate Ir (I): H-H, C-H, C-C, and C-F Bond Activation Processes 151
13 Molecular Mechanics as a Predictive Tool in Asymmetric Catalysis 163
14 Combined QM/MM and Ab Initio Molecular Dynamics Modeling of Homogeneous Catalysis 173
15 Theoretical Study of the Mechanism and Stereochemistry of Molybdenum Alkylidene Catalyzed Ring-Opening Metathesis Polymerization 187
16 Theoretical Studies of the N[subscript 2] Cleavage by Three-Coordinate Group 6 Complexes ML[subscript 3] 198
17 Ethylene Polymerization by Zirconocene Catalysis 208
18 Modeling Transition States for Selective Catalytic Hydrogenation Paths on Transition Metal Surfaces 226
19 Dissociation of N[subscript 2], NO, and CO on Transition Metal Surfaces 245
20 A Theoretical Study of the Mechanism of the Adsorptive Decomposition of Nitrous Oxide on Copper 259
21 Theoretical Studies of Ethyl to Ethylene Conversion on Nickel and Platinum 274
22 Electrostatic Stabilization of the Transition-State by a Solid Catalyst: Dissociative Chemisorption of NH[subscript 3] on the Stepped Si(111) Surface 286
23 Kinetic Theory and Transition State Simulation of Dynamics in Zeolites 296
24 Alkylation and Transalkylation Reactions of Aromatics 307
25 Density Functional Study on the Transition State of Methane Activation over Ion-Exchanged ZSM-5 321
26 First Principles Study of the Activation of Methane on Defects of Heteropolyanion Structures: A Simple Way to Model Oxide Surfaces 333
27 Determination of Transition State Structures Using Large Scale Ab-Initio Techniques 346
28 Acidic Catalysis by Zeolites: Ab Initio Modeling of Transition Structures 358
29 Molecular Dynamics Simulations of Substrate Dephosphorylation by Low Molecular Weight Protein Tyrosine Phosphatase 370
30 Transition States in the Reaction Catalyzed by Malate Dehydrogenase 384
31 Modelling of Transition States in Condensed Phase Reactivity Studies 401
32 Transition States for N-Acetylneuramic Acid Glycosyltransfer: Catalysis via a Transition State Hydrogen Bond 411
33 Molecular Dynamics and Quantum Chemical Study of Endonuclease V Catalytic Mechanism 424
34 Charge Transfer Interactions in Biology: A New View of the Protein-Water Interface 439
35 Modeling the Citrate Synthase Reaction: QM/MM and Small Model Calculations 448
36 Isotope Effects on the ATCase-Catalyzed Reaction 462
37 Enzymatic Transition State Structures Constrained by Experimental Kinetic Isotope Effects: Experimental Measurement of Transition State Variability 473
38 Energetics and Dynamics of Transition States of Reactions in Enzymes and Solutions 489
Author Index 502
Subject Index 504
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