Theoretical Aspects Of Transition Metal Catalysis

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Theoretical Aspects of Transition Metal Catalysis

Gernot Frenking
Theoretical Aspects of Transition Metal Catalysis Book PDF

Author : Gernot Frenking
Publisher : Springer Science & Business Media
Page : 284 pages
File Size : 49,8 Mb
Release : 2005-06-23
Category : Science
ISBN : 3540235108

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Theoretical Aspects of Transition Metal Catalysis by Gernot Frenking Pdf

Transition metal catalysis belongs to the most important chemical research areas because a ubiquitous number of chemical reactions are catalyzed by transition metal compounds. Many efforts are being made by industry and academia to find new and more efficient catalysts for chemical processes. Transition metals play a prominent role in catalytic research because they have been proven to show an enormous diversity in lowering the activation barrier for chemical reactions. For many years, the search for new catalysts was carried out by trial and error, which was costly and time consuming. The understanding of the mechanism of the catalytic process is often not very advanced because it is difficult to study the elementary steps of the catalysis with experimental techniques. The development of modern quantum chemical methods for calculating possible intermediates and transition states was a breakthrough in gaining an understanding of the reaction pathways of transition metal catalyzed reactions. This volume, organized into eight chapters written by leading scientists in the field, illustrates the progress made during the last decade. The reader will obtain a deep insight into the present state of quantum chemical research in transition metal catalysis.

Theoretical Aspects of Heterogeneous Catalysis

M.A. Nascimento
Theoretical Aspects of Heterogeneous Catalysis Book PDF

Author : M.A. Nascimento
Publisher : Springer Science & Business Media
Page : 258 pages
File Size : 41,9 Mb
Release : 2006-04-11
Category : Science
ISBN : 9780306476679

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Theoretical Aspects of Heterogeneous Catalysis by M.A. Nascimento Pdf

Heterogeneous catalysis is a fascinating and complex subject of utmost importance in the present day. Its immense technological and economical importance and the inherent complexity of the catalytic phenomena have stimulated theoretical and experimental studies by a broad spectrum of scientists, including chemists, physicists, chemical engineers, and material scientists. Computational and theoretical techniques are now having a major impact in this field. This book aims to illustrate and discuss the subject of heterogeneous catalysis and to show the current capabilities of the theoretical and computational methods for studying the various steps (diffusion, adsorption, chemical reaction) of heterogeneous catalytic process involving zeolites, metal oxides, and transition metal surfaces. The book covers: the use of techniques of computational chemistry to simulate zeolites, metallic and bimetallic surfaces, and oxide-supported metals; the impact of simulation methods on the understanding of the diffusion and adsorption of molecules and cations within the pores of zeolites, and also on the adsorption of molecules on metal and metal-oxide surfaces; and the applications of quantum-mechanical methods to the study of the reaction mechanism and pathways of the adsorbed molecules. This book is recommended primarily to scientists and graduate students conducting research in the fields of heterogeneous catalysis and surface science. It will also be valuable to advanced undergraduate students wishing to become acquainted with the latest developments in these exciting fields of research, and to experimentalists seeking theoretical support for interpreting their results.

Theoretical Aspects of Heterogeneous Catalysis

John B. Moffat
Theoretical Aspects of Heterogeneous Catalysis Book PDF

Author : John B. Moffat
Publisher : Springer Science & Business Media
Page : 548 pages
File Size : 47,9 Mb
Release : 2013-03-09
Category : Technology & Engineering
ISBN : 9789401098823

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Theoretical Aspects of Heterogeneous Catalysis by John B. Moffat Pdf

Catalysis involves just about every field of scientific study. This means that a multidisciplinary approach is needed in catalytic studies. Catalysis involves breaking and forming new bonds and this requires an under standing of either adsorption by bonding to an extended structures or bonding in a coordination sphere. Any understanding of catalytic action must necessarily involve an understanding of this bonding. Even 200 years ago scientists were aware that a properly treated mate rial, such as charcoal, could adsorb an enormous quantity of gas. In 1812, de Sassasure (English translation, Annal Philosphy, 6, 241 (1815» pro posed that the ability of a material to increase the rate of chemical reac tion was due to adsorption of the material in the fine structure of the solid so that the concentrations of the reactants were significantly increased, and this increase in concentration led to an increase in reaction rate. During the 1800s, little advance was made in the understanding of adsorp tion.

Transition Metals in Coordination Environments

Ewa Broclawik,Tomasz Borowski,Mariusz Radoń
Transition Metals in Coordination Environments Book PDF

Author : Ewa Broclawik,Tomasz Borowski,Mariusz Radoń
Publisher : Springer
Page : 532 pages
File Size : 49,5 Mb
Release : 2019-03-16
Category : Science
ISBN : 9783030117146

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Transition Metals in Coordination Environments by Ewa Broclawik,Tomasz Borowski,Mariusz Radoń Pdf

This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems.

Catalysis by Transition Metal Sulphides

RAYBAUD Pascal,TOULHOAT Hervé
Catalysis by Transition Metal Sulphides Book PDF

Author : RAYBAUD Pascal,TOULHOAT Hervé
Publisher : Editions TECHNIP
Page : 832 pages
File Size : 49,8 Mb
Release : 2013-03-01
Category : Science
ISBN : 9782710809913

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Catalysis by Transition Metal Sulphides by RAYBAUD Pascal,TOULHOAT Hervé Pdf

The main application of Transition Metal Sulphides (TMS) as solid catalysts is for production of clean fuels in petroleum refineries. The various feedstocks to be processed all contain more or less sulphur, included in highly stable heteroaromatic molecules. In order to meet the stringent specifications imposed worldwide nowadays on transportation fuels to reduce their environmental impact, catalytic hydroprocessing remains essential. In this process, sulphur is removed as H2S following the reaction between molecular hydrogen and the heteroaromatics. The reaction conditions and reaction medium composition are such that only TMS provide stable catalysts, generally supported on alumina. Both for their fundamental and applied interest, these fascinating systems are still the subject of a very significant research effort, while major advances have been made over the past 30 years, involving innovative preparation routes, sophisticated surface science experiments for characterisation, detailed kinetic and mechanistic studies, and state of the art DFT simulations giving unprecedented insight into the local structure as well as elementary steps at microscopic level. This book aims at providing a complete, comprehensive and updated survey of the field, useful for anyone involved: the student starting a research project, the academic researcher or the refinery engineer willing to deepen their knowledge on the catalytic as well as on the process aspects. 37 specialists from IFP Energies nouvelles, CNRS, or French universities have contributed, reporting a unique synthesis of the last 15 years of research. The preface written by Michèle Breysse, a well known leading scientist who devoted most of her fruitful career to this topic, puts this collective work into a meaningful historical perspective. Contents : Part 1. Fundamental Aspects: Insights from DFT calculations and experimental surface sciences. 1. Periodic trends in catalysis by sulphides. 2. Atomic scale structures of mixed lamellar sulphides. 3. Theoretical and microkinetic studies of hydrotreatment reactions. 4. Models of supported Co(Ni)MoS Catalysts. Part 2. Progress in the preparation and characterisation of industrial hydrotreating catalysts. 1. Principles involved in the preparation of hydrotreatment catalysts. 2. Progress in the preparation of new catalysts. 3. Progress in the preparation of catalysts with controlled acidity: case of aluminosilicate supports. 4. Activation and genesis of the active phase by sulfidation. 5. life cycle of an HDT catalyst. 6. Charaterisation of catalysts. Part 3. Applications to the production of clean fuels. 1. An overview of refining. 2. Deep desulphurisation of middle distillates. 3. Selective desulphurisation of catalytic cracking gasolines. 4. Hydrocracking. 5. Hydroprocessing and hydroconversion of residue fractions. 6. Hydrotreatment of vegetable oils. 7. Hydroconversion of coals. Conclusion.

Theoretical Aspects of Homogeneous Catalysis

Piet W.N.M. van Leeuwen,Keiji Morokuma,J.H. van Lenthe
Theoretical Aspects of Homogeneous Catalysis Book PDF

Author : Piet W.N.M. van Leeuwen,Keiji Morokuma,J.H. van Lenthe
Publisher : Springer Science & Business Media
Page : 219 pages
File Size : 47,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401104753

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Theoretical Aspects of Homogeneous Catalysis by Piet W.N.M. van Leeuwen,Keiji Morokuma,J.H. van Lenthe Pdf

This publication is the first to present the quantitative application of quantum chemistry to organometallic reactions. Great progress has been made in recent years in the calculation of transition states of organometallic conversions in both homo and heterogeneous catalysis. This volume, which contains seven contributions by leading scientists, deals with key reactions of homogeneous catalysis including oxidative addition, migratory insertions, 2+2 additions, the Wacker reaction, and epoxidation. The book provides experimental chemists with an up-to-date overview of the state of the art in this field, and will stimulate an adjustment of views previously based on semiempirical calculations. For researchers and advanced graduate students whose work involves organometallics and catalysis.

Catalysis by Unique Metal Ion Structures in Solid Matrices

Gabriele Centi,Blanka Wichterlová,Alexis T. Bell
Catalysis by Unique Metal Ion Structures in Solid Matrices Book PDF

Author : Gabriele Centi,Blanka Wichterlová,Alexis T. Bell
Publisher : Springer Science & Business Media
Page : 331 pages
File Size : 48,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401007825

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Catalysis by Unique Metal Ion Structures in Solid Matrices by Gabriele Centi,Blanka Wichterlová,Alexis T. Bell Pdf

Atomically dispersed metal cations and small polyatomic cationic structures co-ordinated to the surface of porous matrices exhibit different properties from the same cationic species contained in a bulk oxide or supported on amorphous carriers. This subject is treated to an extensive review, showing how an understanding of it is essential to the development of a new generation of solid catalysts. There are also exciting opportunities to shape the catalytic properties of the transition metal cations in microporous and mesoporous matrices. The book covers both theoretical and experimental aspects, including the distribution of framework Al atoms in Si-rich zeolites, distribution and siting of charge-exchanged metal cations, electronic, adsorptive and catalytic properties of metal cations, and correlation of metal cation structure and siting with catalytic activity.

Non-Noble Metal Catalysis

Robertus J. M. Klein Gebbink,Marc-Etienne Moret
Non Noble Metal Catalysis Book PDF

Author : Robertus J. M. Klein Gebbink,Marc-Etienne Moret
Publisher : John Wiley & Sons
Page : 610 pages
File Size : 52,9 Mb
Release : 2019-04-29
Category : Technology & Engineering
ISBN : 9783527340613

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Non-Noble Metal Catalysis by Robertus J. M. Klein Gebbink,Marc-Etienne Moret Pdf

An expert overview of current research, applications, and economic and environmental advantages The study and development of new homogeneous catalysts based on first-row metals (Mn, Fe, Co, Ni, and Cu) has grown significantly due to the economic and environmental advantages that non-noble metals present. Base metals offer reduced cost, greater supply, and lower toxicity levels than noble metals?enabling greater opportunity for scientific investigation and increased development of practical applications. Non-Noble Metal Catalysis provides an authoritative survey of the field, from fundamental concepts and computational methods to industrial applications and reaction classes. Recognized experts in organometallic chemistry and homogeneous catalysis, the authors present a comprehensive overview of the conceptual and practical aspects of non-noble metal catalysts. Examination of topics including non-innocent ligands, proton-coupled electron transfer, and multi-nuclear complexes provide essential background information, while areas such as kinetic lability and lifetimes of intermediates reflect current research and shifting trends in the field. This timely book demonstrates the efficacy of base metal catalysts in the pharmaceutical, fine-chemical, and agrochemical industries, addressing both environmental and economic concerns. Providing essential conceptual and practical exploration, this valuable resource: -Illustrates how unravelling new reactivity patterns can lead to new catalysts and new applications -Highlights the multiple advantages of using non-noble metals in homogenous catalysis -Demonstrates how the availability of non-noble metal catalysis reduces costs and leads to immense savings for the chemical industry -Reveals how non-noble metal catalysis are more sustainable than noble metals such as palladium or platinum Non-Noble Metal Catalysis: Molecular Approaches and Reactions is an indispensable source of up-to-date information for catalytic chemists, organic chemists, industrial chemists, organometallic chemists, and those seeking to broaden their knowledge of catalytic chemistry.

Mechanistic Studies on Transition Metal-Catalyzed C–H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods

Gui-Juan Cheng
Mechanistic Studies on Transition Metal Catalyzed C H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods Book PDF

Author : Gui-Juan Cheng
Publisher : Springer
Page : 126 pages
File Size : 42,5 Mb
Release : 2017-06-07
Category : Science
ISBN : 9789811045219

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Mechanistic Studies on Transition Metal-Catalyzed C–H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods by Gui-Juan Cheng Pdf

This thesis presents detailed mechanistic studies on a series of important C-H activation reactions using combined computational methods and mass spectrometry experiments. It also provides guidance on the design and improvement of catalysts and ligands. The reactions investigated include: (i) a nitrile-containing template-assisted meta-selective C-H activation, (ii) Pd/mono-N-protected amino acid (MPAA) catalyzed meta-selective C-H activation, (iii) Pd/MPAA catalyzed asymmetric C-H activation reactions, and (iv) Cu-catalyzed sp3 C-H cross-dehydrogenative-coupling reaction. The book reports on a novel dimeric Pd-M (M = Pd or Ag) model for reaction (i), which successfully explains the meta-selectivity observed experimentally. For reaction (ii), with a combined DFT/MS method, the author successfully reveals the roles of MPAA ligands and a new C-H activation mechanism, which accounts for the improved reactivity and high meta-selectivity and opens new avenues for ligand design. She subsequently applies ion-mobility mass spectrometry to capture and separate the [Pd(MPAA)(substrate)] complex at different stages for the first time, providing support for the internal-base model for reaction (iii). Employing DFT studies, she then establishes a chirality relay model that can be widely applied to MPAA-assisted asymmetric C-H activation reactions. Lastly, for reaction (iv) the author conducts detailed computational studies on several plausible pathways for Cu/O2 and Cu/TBHP systems and finds a reliable method for calculating the single electron transfer (SET) process on the basis of benchmark studies.

Supported Metal Single Atom Catalysis

Philippe Serp,Doan Pham Minh
Supported Metal Single Atom Catalysis Book PDF

Author : Philippe Serp,Doan Pham Minh
Publisher : John Wiley & Sons
Page : 912 pages
File Size : 48,8 Mb
Release : 2022-02-09
Category : Technology & Engineering
ISBN : 9783527830176

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Supported Metal Single Atom Catalysis by Philippe Serp,Doan Pham Minh Pdf

b”Supported Metal Single Atom CatalysisCovers all key aspects of supported metal single atom catalysts, an invaluable resource for academic researchers and industry professionals alike Single atom catalysis is one of the most innovative and dynamic research areas in catalysis science. Supported metal catalysts are used extensively across the chemical industry, ranging from fine and bulk chemical production to petrochemicals. Single atom catalysts (SACs) combine the advantages of both homogeneous and heterogeneous catalysts such as catalyst stability, activity, and high dispersion of the active phase. Supported Metal Single Atom Catalysis provides an authoritative and up-to-date overview of the emerging field, covering the synthesis, preparation, characterization, modeling, and applications of SACs. This comprehensive volume introduces the basic principles of single atom catalysis, describes metal oxide and carbon support materials for SAC preparation, presents characterization techniques and theoretical calculations, and discusses SACs in areas including selective hydrogenation, oxidation reactions, activation of small molecules, C-C bond formation, and biomedical applications. Highlights the activity, selectivity, and stability advantages of supported metal SACs compared to other heterogeneous catalysts Covers applications of SACs in thermal catalysis, electrocatalysis, and photocatalysis Includes chapters on single atom alloys and supported double and triple metal atom catalysts Discusses the prospects, challenges, and potential industrial applications of SACs Supported Metal Single Atom Catalysis is an indispensable reference for all those working in the fields of catalysis, solid-state chemistry, materials science, and spectroscopy, including catalytic chemists, organic chemists, electrochemists, theoretical chemists, and industrial chemists.

N-Heterocyclic Carbenes in Transition Metal Catalysis

Frank Glorius,Stéphane Bellemin-Laponnaz
N Heterocyclic Carbenes in Transition Metal Catalysis Book PDF

Author : Frank Glorius,Stéphane Bellemin-Laponnaz
Publisher : Springer Science & Business Media
Page : 241 pages
File Size : 51,9 Mb
Release : 2007
Category : Science
ISBN : 9783540369295

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N-Heterocyclic Carbenes in Transition Metal Catalysis by Frank Glorius,Stéphane Bellemin-Laponnaz Pdf

In this book leading experts have surveyed major areas of application of NHC metal complexes in catalysis. The authors have placed a special focus on nickel- and palladium-catalyzed reactions, on applications in metathesis reactions, on oxidation reactions and on the use of chiral NHC-based catalysts. This compilation is rounded out by an introductory chapter and a chapter dealing with synthetic routes to NHC metal complexes.

Application of Transition Metal Catalysts in Organic Synthesis

L. Brandsma,S.F. Vasilevsky,H.D. Verkruijsse
Application of Transition Metal Catalysts in Organic Synthesis Book PDF

Author : L. Brandsma,S.F. Vasilevsky,H.D. Verkruijsse
Publisher : Springer Science & Business Media
Page : 349 pages
File Size : 40,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642603280

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Application of Transition Metal Catalysts in Organic Synthesis by L. Brandsma,S.F. Vasilevsky,H.D. Verkruijsse Pdf

Homogeneous catalysis is an important strategy for the synthesis of high-valued chemicals. L. Brandsma has carefully selected and checked the experimental procedures illustrating the catalytic use of copper, nickel, and palladium compounds in organic synthesis. All procedures are on a preparative scale, make economic use of solvents and catalysts, avoid toxic substances and have high yields.

Computational Methods in Organometallic Catalysis

Yu Lan
Computational Methods in Organometallic Catalysis Book PDF

Author : Yu Lan
Publisher : John Wiley & Sons
Page : 672 pages
File Size : 46,9 Mb
Release : 2021-03-24
Category : Science
ISBN : 9783527346059

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Computational Methods in Organometallic Catalysis by Yu Lan Pdf

The book includes a historical introduction to organometallic chemistry, a survey of mechanisms, and an extensive introduction to quantum mechanical computational methods.

Understanding Organometallic Reaction Mechanisms and Catalysis

Valentin P. Ananikov
Understanding Organometallic Reaction Mechanisms and Catalysis Book PDF

Author : Valentin P. Ananikov
Publisher : John Wiley & Sons
Page : 400 pages
File Size : 43,7 Mb
Release : 2014-08-29
Category : Science
ISBN : 9783527678228

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Understanding Organometallic Reaction Mechanisms and Catalysis by Valentin P. Ananikov Pdf

Exploring and highlighting the new horizons in the studies of reaction mechanisms that open joint application of experimental studies and theoretical calculations is the goal of this book. The latest insights and developments in the mechanistic studies of organometallic reactions and catalytic processes are presented and reviewed. The book adopts a unique approach, exemplifying how to use experiments, spectroscopy measurements, and computational methods to reveal reaction pathways and molecular structures of catalysts, rather than concentrating solely on one discipline. The result is a deeper understanding of the underlying reaction mechanism and correlation between molecular structure and reactivity. The contributions represent a wealth of first-hand information from renowned experts working in these disciplines, covering such topics as activation of small molecules, C-C and C-Heteroatom bonds formation, cross-coupling reactions, carbon dioxide converison, homogeneous and heterogeneous transition metal catalysis and metal-graphene systems. With the knowledge gained, the reader will be able to improve existing reaction protocols and rationally design more efficient catalysts or selective reactions. An indispensable source of information for synthetic, analytical, and theoretical chemists in academia and industry.

Homogeneous Transition-metal Catalysis

Christopher. Masters
Homogeneous Transition metal Catalysis Book PDF

Author : Christopher. Masters
Publisher : Springer
Page : 0 pages
File Size : 46,9 Mb
Release : 1980-12-15
Category : Science
ISBN : 1461334322

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Homogeneous Transition-metal Catalysis by Christopher. Masters Pdf

Soluble catalysts are used extensively in many branches of chemistry and are indeed a vital constituent of many natural processes. They find wide application throughout the chemical industry where they assist in the production of several million tonnes of chemicals each year. Since homogeneous systems, especially those incorporating transition metals, often function effectively under milder conditions than their heterogeneous counterparts, they are becoming increasingly important at a time when the chemical industry in particular, and society in general, is seeking ways of conserving energy and of making the best possible use of available resources. My principal objective in· writing this book is to engender sufficient enthusiasm for, and knowledge of, the subject in the reader that he or she will be encouraged to begin, or continue, to make their own contribution to advancing our knowledge of homogeneous catalysis. After attempting to acquaint the reader with some of the ground rules I have tried to describe the .present scope, and the future potential, of this fascinating field of chemistry by drawing both on academic and on industrial data sources. This approach stems from a personal conviction that future progress could be considerably hastened by a more meaningful dialogue between chemists working both in industrial and in academic research institutions. Wherever possible, examples of the commercial application of homogeneous catalyst systems have been included and no attempt has been made in any way to disguise the many unresolved questions and exciting challenges which still pervade this rapidly developing area.