Understanding Organometallic Reaction Mechanisms And Catalysis

Author: Valentin P. Ananikov
Publisher: John Wiley & Sons
ISBN: 3527678220
Size: 27.61 MB
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Understanding Organometallic Reaction Mechanisms And Catalysis. 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.

Organic Stereochemistry

Author: Hua-Jie Zhu
Publisher: John Wiley & Sons
ISBN: 3527338225
Size: 25.43 MB
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Organic Stereochemistry. Adopting a novel approach to the topic by combining theoretical knowledge and practical results, this book presents the most popular and useful computational and experimental methods applied for studying the stereochemistry of chemical reactions and compounds. The text is clearly divided into three sections on fundamentals, spectroscopic and computational techniques, and applications in organic synthesis. The first part provides a brief introduction to the field of chirality and stereochemistry, while the second part covers the different methodologies, such as optical rotation, electronic circular dichroism, vibrational circular dicroism, and Raman spectroscopy. The third section then goes on to describe selective examples in organic synthesis, classified by reaction type, i.e. enantioselective, chemoselective and stereoselective reactions. A final chapter on total synthesis of natural products rounds off the book. A valuable reference for researchers in academia and industry working in the field of organic synthesis, computational chemistry, spectroscopy or medicinal chemistry.


Author: Armin Börner
Publisher: John Wiley & Sons
ISBN: 3527335528
Size: 15.98 MB
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Hydroformylation. One of the largest industrial applications of homogeneous catalysis, hydroformylation is the process whereby alkenes react with carbon monoxide and hydrogen at high temperatures in the presence of a transition metal catalyst to yield aldehydes. The resulting products are valuable intermediates in the synthesis of alcohols, esters, amines, and olefins, used in pharmaceutical chemistry and the manufacture of fragrances. This reaction was discovered around 70 years ago, and nowadays some ten million metric tons of aldehydes are produced each year. This up-to-date reference is unique in its comprehensive coverage from fundamentals to applications, summarizing the latest advances and developments in hydroformylation reactions. The two authors are at the forefront of catalysis research, and unite their expertise in synthetic and applied catalysis, as well as theoretical and analytical chemistry. As such, they provide a detailed account of the catalytic systems employed, catalyst stability and recovery, mechanistic investigations, substrate scope, and technical implementation. Chapters on multiphase hydroformylation procedures, tandem hydroformylations and other industrially applied reactions using syngas and carbon monoxide are also included. A must-have reference not only for synthetic chemists working in academic and industrial research, but also for theoreticians and analytical chemists.

Spin States In Biochemistry And Inorganic Chemistry

Author: Marcel Swart
Publisher: John Wiley & Sons
ISBN: 1118898303
Size: 53.92 MB
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Spin States In Biochemistry And Inorganic Chemistry. It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossover compounds. As the fields of inorganic chemistry and catalysis move towards the use of cheap, non-toxic first row transition metals, it is essential to understand the important role of spin states in influencing molecular structure, bonding and reactivity. Spin States in Biochemistry and Inorganic Chemistry provides a complete picture on the importance of spin states for reactivity in biochemistry and inorganic chemistry, presenting both theoretical and experimental perspectives. The successes and pitfalls of theoretical methods such as DFT, ligand-field theory and coupled cluster theory are discussed, and these methods are applied in studies throughout the book. Important spectroscopic techniques to determine spin states in transition metal complexes and proteins are explained, and the use of NMR for the analysis of spin densities is described. Topics covered include: DFT and ab initio wavefunction approaches to spin states Experimental techniques for determining spin states Molecular discovery in spin crossover Multiple spin state scenarios in organometallic reactivity and gas phase reactions Transition-metal complexes involving redox non-innocent ligands Polynuclear iron sulfur clusters Molecular magnetism NMR analysis of spin densities This book is a valuable reference for researchers working in bioinorganic and inorganic chemistry, computational chemistry, organometallic chemistry, catalysis, spin-crossover materials, materials science, biophysics and pharmaceutical chemistry.

Computational Studies Of Organic Organometallic And Enzyme Catalysis

Author: Elizabeth Lynn Noey
Size: 80.45 MB
Format: PDF
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Computational Studies Of Organic Organometallic And Enzyme Catalysis. Computations are increasingly powerful tools for studying reaction mechanisms and protein catalysis. Various quantum mechanical (QM) and force field-based calculations are applied to problems in organic, organometallic, and protein chemistry. These studies span the chemistry-biology interface, progressing from theoretical studies of gold catalysis, to that of N-heterocyclic carbene (NHC) catalysis, and enzyme catalysis. The first study highlights a gold(I)-catalyzed enyne cyclization with a bifurcating potential energy surface. Several alkynylindoles undergo gold(I)-catalyzed cyclization reactions to form a single isomer in each case. This transformation involves a two-step no-intermediate mechanism with surface bifurcations leading to two or three products. The second gold study is on the mechanism of the rearrangement of acetylenic amine-N-oxides. Further work has been done on the mechanism of the Stetter reaction catalyzed by substituted NHCs. The leucine metabolic pathway was reengineered to produce biofuels, and computations showed that there is push-pull effect between the hydrophobic effect and steric clash, which dictates the LeuA substrate scope. The redesign of a transaminase to install the stereocenter in the blockbuster diabetes drug sitagliptin was attempted. The transaminase that was evolved for the industrial synthesis of sitagliptin, was studied computationally. This study elucidates the energetic details of the transamination mechanism to form sitagliptin, and makes progress toward understanding the role of mutations in the evolution. Finally, a computational, crystallographic, and kinetic study of ketoreductases (KREDs) shows how point mutations change the enantioselectively toward two small substrates, 3-oxa and 3-thiacyclopentanone. QM calculations of the ideal geometry for catalysis, and molecular dynamics (MD) simulations show how small changes in the size, shape, and hydrophobicity of the active site of the enzyme modulate the enantioselectively. Here, we develop an MD method, where simulations are run on the enzyme containing the theozyme for the reduction. This approach probes how well each enzyme stabilizes the transition structures and can predict the experimentally favored enantiomer. Although the subject matter varies, the underlying goal of understanding chemical reactions and catalysis from a physical organic perspective persists.

N Heterocyclic Carbenes

Author: Silvia Díez-González
Publisher: Royal Society of Chemistry
ISBN: 1849730423
Size: 19.90 MB
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N Heterocyclic Carbenes. Over the last fifteen years, N-heterocyclic carbenes (NHCs) have mostly been used as ancillary ligands for the preparation of transition metal-based catalysts. Compared to phosphorus-containing ligands, NHCs tend to bind more strongly to metal centres, avoiding the necessity for the use of excess ligand in catalytic reactions. The corresponding complexes are often less sensitive to air and moisture, and have proven remarkably resistant to oxidation. Recent developments in catalysis applications have been facilitated by the availability of carbenes stable enough to be bottled, particularly for their use as organocatalysts. This book shows how N-heterocyclic carbenes can be useful in various fields of chemistry and not merely laboratory curiosities or simple phosphine mimics. NHCs are best known for their contribution to ruthenium and palladium-catalysed reactions but the scope of this book is much broader. The synthesis of NHC ligands and their corresponding metal complexes are covered in depth. Moreover, the biological activity of NHC-containing complexes, as well as an overview of their theoretical aspects are included. Such metal species are further examined, not only in terms of their catalytic applications, but also of their stereoelectronic parameters and reactivity/stability. Finally, special attention is given to the hot topic of organocatalysis. The book will be of interest to postgraduates, academic researchers and those working in industry.

Molecular Catalysts

Author: Lutz H. Gade
Publisher: John Wiley & Sons
ISBN: 3527673296
Size: 29.76 MB
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Molecular Catalysts. Highlighting the key aspects and latest advances in the rapidly developing field of molecular catalysis, this book covers new strategies to investigate reaction mechanisms, the enhancement of the catalysts' selectivity and efficiency, as well as the rational design of well-defined molecular catalysts. The interdisciplinary author team with an excellent reputation within the community discusses experimental and theoretical studies, along with examples of improved catalysts, and their application in organic synthesis, biocatalysis, and supported organometallic catalysis. As a result, readers will gain a deeper understanding of the catalytic transformations, allowing them to adapt the knowledge to their own investigations. With its ideal combination of fundamental and applied research, this is an essential reference for researchers and graduate students both in academic institutions and in the chemical industry. With a foreword by Nobel laureate Roald Hoffmann.

Semiconductor Photocatalysis

Author: Horst Kisch
Publisher: John Wiley & Sons
ISBN: 3527673334
Size: 62.77 MB
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Semiconductor Photocatalysis. Focusing on the basic principles of semiconductor photocatalysis, this book also gives a brief introduction to photochemistry, photoelectrochemistry, and homogeneous photocatalysis. In addition, the author - one of the leading authorities in the field - presents important environmental and practical aspects. A valuable, one-stop source for all chemists, material scientists, and physicists working in this area, as well as novice researchers entering semiconductor photocatalysis.

Modern Physical Organic Chemistry

Author: Eric V. Anslyn
Publisher: University Science Books
ISBN: 9781891389313
Size: 32.94 MB
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Modern Physical Organic Chemistry. Making explicit the connections between physical organic chemistry and critical fields such as organometallic chemistry, materials chemistry, bioorganic chemistry and biochemistry, this book escorts the reader into an area that has been thoroughly updated in recent times.

Essentials Of Computational Chemistry

Author: Christopher J. Cramer
Publisher: John Wiley & Sons
ISBN: 1118712277
Size: 41.76 MB
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Essentials Of Computational Chemistry. Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.