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Transition State Modeling for Catalysis : ACS Symposium Series - Donald G. Truhlar

Transition State Modeling for Catalysis

ACS Symposium Series

By: Donald G. Truhlar (Editor), Keiji Morokuma (Editor)

Hardcover Published: 8th April 1999
ISBN: 9780841236103
Number Of Pages: 528

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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.

"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."--SciTech Book News "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."--SciTech Book News "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."--SciTech Book News "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."--SciTech Book News "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 morewidely 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 andtransition state simulation of dynamics in zeolites, and enzymatic transition state structures constrained by experimental kinetic isotope effects."--SciTech Book News

Prefacep. xiii
Introduction
Quantum Catalysis: The Modeling of Catalytic Transition Statesp. 2
General and Comparative Studies
Performance of Density Functionals for Transition Statesp. 20
Transition State Modeling of Asymmetric Epoxidation Catalystsp. 33
Transition States in Catalysis and Biochemistryp. 49
Enzymes, Abzymes, Chemzymes--Theozymes?p. 61
Solvent as Catalyst: Computational Studies of Organic Reactions in Solutionp. 74
Organometallic Catalysts
Molecular Reaction Modeling from Ab-Initio Molecular Dynamicsp. 88
Transition States for Proton Transfer Reactions in Late Transition Metal Chemistry and Catalysis: [sigma]-Bond Metathesis Pathwaysp. 100
Reaction Mechanisms of Transition Metal Catalyzed Processesp. 114
Catalysis of the Hydrosilation and Bis-Silylation Reactionsp. 128
Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 13: Methane, Ethylene, and Acetylene Activation at a Cationic Iridium Centerp. 138
Transition States for Oxidative Addition to Three-Coordinate Ir (I): H-H, C-H, C-C, and C-F Bond Activation Processesp. 151
Molecular Mechanics as a Predictive Tool in Asymmetric Catalysisp. 163
Combined QM/MM and Ab Initio Molecular Dynamics Modeling of Homogeneous Catalysisp. 173
Theoretical Study of the Mechanism and Stereochemistry of Molybdenum Alkylidene Catalyzed Ring-Opening Metathesis Polymerizationp. 187
Theoretical Studies of the N[subscript 2] Cleavage by Three-Coordinate Group 6 Complexes ML[subscript 3]p. 198
Ethylene Polymerization by Zirconocene Catalysisp. 208
Metals and Metalloids as Catalysts
Modeling Transition States for Selective Catalytic Hydrogenation Paths on Transition Metal Surfacesp. 226
Dissociation of N[subscript 2], NO, and CO on Transition Metal Surfacesp. 245
A Theoretical Study of the Mechanism of the Adsorptive Decomposition of Nitrous Oxide on Copperp. 259
Theoretical Studies of Ethyl to Ethylene Conversion on Nickel and Platinump. 274
Electrostatic Stabilization of the Transition-State by a Solid Catalyst: Dissociative Chemisorption of NH[subscript 3] on the Stepped Si(111) Surfacep. 286
Catalysis by Metal Oxides and Zeolites
Kinetic Theory and Transition State Simulation of Dynamics in Zeolitesp. 296
Alkylation and Transalkylation Reactions of Aromaticsp. 307
Density Functional Study on the Transition State of Methane Activation over Ion-Exchanged ZSM-5p. 321
First Principles Study of the Activation of Methane on Defects of Heteropolyanion Structures: A Simple Way to Model Oxide Surfacesp. 333
Determination of Transition State Structures Using Large Scale Ab-Initio Techniquesp. 346
Acidic Catalysis by Zeolites: Ab Initio Modeling of Transition Structuresp. 358
Molecular Dynamics Simulations of Substrate Dephosphorylation by Low Molecular Weight Protein Tyrosine Phosphatasep. 370
Transition States in the Reaction Catalyzed by Malate Dehydrogenasep. 384
Modelling of Transition States in Condensed Phase Reactivity Studiesp. 401
Transition States for N-AcetyIneuramic Acid Glycosyltransfer: Catalysis via a Transition State Hydrogen Bondp. 411
Molecular Dynamics and Quantum Chemical Study of Endonuclease V Catalytic Mechanismp. 424
Charge Transfer Interactions in Biology: A New View of the Protein-Water Interfacep. 439
Modeling the Citrate Synthase Reaction: QM/MM and Small Model Calculationsp. 448
Isotope Effects on the ATCase-Catalyzed Reactionp. 462
Enzymatic Transition State Structures Constrained by Experimental Kinetic Isotope Effects: Experimental Measurement of Transition State Variabilityp. 473
Energetics and Dynamics of Transition States of Reactions in Enzymes and Solutionsp. 489
Indexes
Author Indexp. 502
Subject Indexp. 504
Table of Contents provided by Syndetics. All Rights Reserved.

ISBN: 9780841236103
ISBN-10: 0841236100
Series: ACS Symposium Series
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 528
Published: 8th April 1999
Publisher: American Chemical Society
Country of Publication: US
Dimensions (cm): 23.6 x 15.8  x 2.9
Weight (kg): 0.85