Transition State Modeling for Catalysis

, by Truhlar, Donald G.; Morokuma, Keiji

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ISBN: 9780841236103 | 0841236100
Cover: Hardcover
Copyright: 4/8/1999

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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.

Preface

xiii

INTRODUCTION

Quantum Catalysis: The Modeling of Catalytic Transition States

(18)

Michael B. Hall

Peter Margl

Gabor Naray-Szabo

Vern L. Schramm

Donald G. Truhlar

Rutger A. van Santen

Arieh Warshel

Jerry L. Whitten

GENERAL AND COMPARATIVE STUDIES

Performance of Density Functionals for Transition States

(13)

D. R. Salahub

S. Chretien

A. Milet

E. I. Proynov

Transition State Modeling of Asymmetric Epoxidation Catalysts

(16)

K. N. Houk

Jian Liu

Thomas Strassner

Transition States in Catalysis and Biochemistry

(12)

Margareta R. A. Blomberg

Per E. M. Siegbahn

Enzymes, Abzymes, Chemzymes---Theozymes?

(13)

Claudia Müller

Li-Hsing Wang

Hendrik Zipse

Solvent as Catalyst: Computational Studies of Organic Reactions in Solution

(14)

Dongchul Lim

Corky Jenson

Matthew P. Repasky

William L. Jorgensen

ORGANOMETALLIC CATALYSTS

Molecular Reaction Modeling from Ab-Initio Molecular Dynamics

(12)

Peter E. Blöchl

Hans Martin Senn

Antonio Togni

Transition States for Proton Transfer Reactions in Late Transition Metal Chemistry and Catalysis: α-Bond Metathesis Pathways

100

(14)

A. Dedieu

F. Hutschka

A. Milet

Reaction Mechanisms of Transition Metal Catalyzed Processes

114

(14)

Christian Boehme

Stefan Dapprich

Dirk Deubel

Ulrich Pidun

Martin Stahl

Ralf Stegmann

Gernot Frenking

Catalysis of the Hydrosilation and Bis-Silylation Reactions

128

(10)

Brett M. Bode

Farhang Raaii

Mark S. Gordon

Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 13: Methane, Ethylene, and Acetylene Activation at a Cationic Iridium Center

138

(13)

Shuqiang Niu

Douglas L. Strout

Snezana Zaric

Craig A. Bayse

Michael B. Hall

Transition States for Oxidative Addition to Three-Coordinate Ir (I): H-H, C-H, C-C, and C-F Bond Activation Processes

151

(12)

Karsten Krogh-Jespersen

Alan S. Goldman

Molecular Mechanics as a Predictive Tool in Asymmetric Catalysis

163

(10)

Per-Ola Norrby

Combined QM/MM and Ab Initio Molecular Dynamics Modeling of Homogeneous Catalysis

173

(14)

T. K. Woo

P. M. Margl

L. Deng

L. Cavallo

T. Ziegler

Theoretical Study of the Mechanism and Stereochemistry of Molybdenum Alkylidene Catalyzed Ring-Opening Metathesis Polymerization

187

(11)

Yun-Dong Wu

Zhi-Hui Peng

Theoretical Studies of the N2 Cleavage by Three-Coordinate Group 6 Complexes ML3

198

(10)

Djamaladdin G. Musaev

Qiang Cui

Mats Svensson

Keiji Morokuma

Ethylene Polymerization by Zirconocene Catalysis

208

(18)

P. K. Das

D. W. Dockter

D. R. Fahey

D. E. Lauffer

G. D. Hawkins

J. Li

T. Zhu

C. J. Cramer

Donald G. Truhlar

S. Dapprich

R. D. J. Froese

M. C. Holthausen

Z. Liu

K. Mogi

S. Vyboishchikov

D. G. Musaev

K. Morokuma

METALS AND METALLOIDS AS CATALYSTS

Modeling Transition States for Selective Catalytic Hydrogenation Paths on Transition Metal Surfaces

226

(19)

Matthew Neurock

Venkataraman Pallassana

Dissociation of N2, NO, and CO on Transition Metal Surfaces

245

(14)

M. Mavrikakis

L. B. Hansen

J. J. Mortensen

B. Hammer

J. K. N&phis;rskov

A Theoretical Study of the Mechanism of the Adsorptive Decomposition of Nitrous Oxide on Copper

259

(15)

Peter Wolohan

William J. Welsh

Robert Mark Friedman

Jerry R. Ebner

Theoretical Studies of Ethyl to Ethylene Conversion on Nickel and Platinum

274

(12)

J. L. Whitten

H. Yang

Electrostatic Stabilization of the Transition-State by a Solid Catalyst: Dissociative Chemisorption of NH3 on the Stepped Si(111) Surface

286

(10)

Krisztina Kadas

Gabor Naray-Szabo

CATALYSIS BY METAL OXIDES AND ZEOLITES

Kinetic Theory and Transition State Simulation of Dynamics in Zeolites

296

(11)

Chandra Saravanan

Fabien Jousse

Scott M. Auerbach

Alkylation and Transalkylation Reactions of Aromatics

307

(14)

S. R. Blaszkowski

R. A. van Santen

Density Functional Study on the Transition State of Methane Activation over Ion-Exchanged ZSM-5

321

(12)

Yusuke Ueda

Hirotaka Tsuruya

Tomonori Kanougi

Yasunori Oumi

Momoji Kubo

Abhijit Chatterjee

Kazuo Teraishi

Ewa Broclawik

Akira Miyamoto

First Principles Study of the Activation of Methane on Defects of Heteropolyanion Structures: A Simple Way to Model Oxide Surfaces

333

(13)

J.-F. Paul

M. Fournier

Determination of Transition State Structures Using Large Scale Ab-Initio Techniques

346

(12)

E. Sandre

M. C. Payne

I. Stich

J. D. Gale

Acidic Catalysis by Zeolites: Ab Initio Modeling of Transition Structures

358

(12)

Joachim Sauer

Marek Sierka

Frank Haase

Molecular Dynamics Simulations of Substrate Dephosphorylation by Low Molecular Weight Protein Tyrosine Phosphatase

370

(14)

Karin Kolmodin

Tomas Hansson

Jonas Danielsson

Johan Åqvist

Transition States in the Reaction Catalyzed by Malate Dehydrogenase

384

(17)

Mark A. Cunningham

Paul A. Bash

Modelling of Transition States in Condensed Phase Reactivity Studies

401

(10)

Neil A. Burton

Martin J. Harrison

Ian H. Hillier

Nicholas R. Jones

Duangkamol Tantanak

Mark A. Vincent

Transition States for N-Acetylneuramic Acid Glycosyltransfer: Catalysis via a Transition State Hydrogen Bond

411

(13)

Benjamin A. Horenstein

Molecular Dynamics and Quantum Chemical Study of Endonuclease V Catalytic Mechanism

424

(15)

M. Krauss

N. Luo

R. Nirmala

R. Osman

Charge Transfer Interactions in Biology: A New View of the Protein-Water Interface

439

(9)

Gautham Nadig

Laura C. Van Zant

Steve L. Dixon

Kenneth M. Merz, Jr.

Modeling the Citrate Synthase Reaction: QM/MM and Small Model Calculations

448

(14)

Adrian J. Mulholland

W. Graham Richards

Isotope Effects on the ATCase-Catalyzed Reaction

462

(11)

J. Pawlak

M. H. O'Leary

P. Paneth

Enzymatic Transition State Structures Constrained by Experimental Kinetic Isotope Effects: Experimental Measurement of Transition State Variability

473

(16)

Paul J. Berti

Vern L. Schramm

Energetics and Dynamics of Transition States of Reactions in Enzymes and Solutions

489

(13)

Arieh Warshel

Jörg Bentzien

Indexes

Author Index

502

(2)

Subject Index

504

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Transition State Modeling for Catalysis

Summary

Table of Contents

Supplemental Materials