Computational Modeling for Homogeneous and

Here, the world's most active and productive computational scientists from academia and industry present established, effective and powerful tools for understanding catalysts. With its broad scope -- nitrogen fixation, polymerization, C-H bond activation, oxidations, biocatalysis and much more -- this book represents an extensive knowledge base for designing efficient catalysts, allowing readers to improve the performance of their own catalysts.

Keiji Morokuma is William H. Emerson Professor Emeritus of Chemistry at Emory University in Atlanta, USA, and also Research Leader at Fukui Institute for Fundamental Chemistry at Kyoto University, Japan. Prof. Morokuma has authored over 600 scientific publications and has received numerous scientific awards, including Chemical Society of Japan Award, Schrodinger Medal from World Association of Theoretical Organic Chemists, Fukui Medal of Asian-Pacific Association of Theoretical and Computational Chemists. He was President of International Academy of Quantum Molecular Science from 2000-2006.

Jamal Musaev is the principal scientist and manager of the Emerson Center at Emory University in Atlanta, USA. Dr. Musaev has authored over 200 scientific publications and delivered numerous invited scientific lectures at universities and R&D centers of more than 15 countries. Scientific interest of Dr. Musaev includes the elucidation of principles and mechanisms of vital catalytic processes on transition-metal complexes, nano-structures, and metalloenzymes.

Preface
List of Contributors
Computational Insights into the Structural Properties and Catalytic Functions of Selenoprotein Glutathione Peroxidase (GPx)
Introduction
Catalytic Functions
Computational Details
Results and Discussion
Summary
References
A Comparison of Tetrapyrrole Cofactors in Nature and their Tuning
Introduction
Methodology
Comparison of the Intrinsic Chemical Properties of the Tetrapyrroles
Tuning of Tetrapyrrole Structure and Function
Concluding Remarks
References
Modeling of Mechanisms for Metalloenzymes where Protons and Electrons Enter or Leave
Introduction
Energy Diagrams
Conclusions
References
Principles of Dinitrogen Hydrogenation: Computational Insights
Introduction
Reaction Mechanism of the Coordinated Dinitrogen Molecule in Di-zirconocene-N2 Complexes with a Hydrogen Molecule
Factors Controlling the N2 Coordination Modes in the Di-zirconocene-N2 Complexes
Why the Complex Cannot Add a H 2
Molecule to the Side-on Coordinated N 2 , while its Zr- and Hf-analogs Can
Why Dizirconium-dinitrogen Complexes with bis(Amidophosphine) (P2N2) and Cyclopentadienyl (Cp) Ligands React differently with the Hydrogen Molecule: Role of Ligand Environment of the Zr Centers
Several Necessary Conditions for Successful Hydrogenation of a Coordinated Dinitrogen Molecule
Appendix: Computational Details
References
Mechanism of Palladium-catalyzed Cross-coupling Reactions
Introduction
Oxidative Addition
Transmetalation
Reductive Elimination
Isomerization
Concluding Remarks
References
Transition Metal Catalyzed CarbonxCarbon Bond Formation: The Key of Homogeneous Catalysis
Introduction
CaC Coupling of Unsaturated Ligands
Conclusions
References
Olefin Polymerization Using Homogeneous Group IV Metallocenes
Introduction
Computational Details
Results and Discussion
Conclusions
References
Group Transfer Polymerization of Acrylates with Mono Nuclear Early d- and f-block Metallocenes
A DFT Study
Introduction
Computational Details
Discussion
Conclusions
References
Insights into the Mechanism of H 2 O 2 -based Olefin Epoxidation Catalyzed
[¿-(SiO 4 ) W 10 O 32 H 4 ] 4-
and di-V-substituted-¿-Keggin [¿-1,2-H 2 SiV 2 W 10 O 40 ] 4-
Polyoxometalates
A Computational Study
Introduction
Computational Details
Results and Discussion
Polyoxometalate-catalyzed Ethylene Epoxidation by Hydrogen Peroxide
Comparison of the Hydroxyl Mechanism involving Complexes 1 and 2
References
C-H Bond Activation by Transition Metal Oxides
Introduction

Table of Contents provided by Publisher. All Rights Reserved.

What is included with this book?

The New copy of this book will include any supplemental materials advertised. Please check the title of the book to determine if it should include any access cards, study guides, lab manuals, CDs, etc.

The Used, Rental and eBook copies of this book are not guaranteed to include any supplemental materials. Typically, only the book itself is included. This is true even if the title states it includes any access cards, study guides, lab manuals, CDs, etc.

FREE SHIPPING

Amazon no longer offers textbook rentals. We do!

Computational Modeling for Homogeneous and Enzymatic Catalysis A Knowledge-Base for Designing Efficient Catalysis

Summary

Author Biography

Table of Contents

Supplemental Materials