Understanding Organometallic Reaction Mechanisms And Catalysis

Author: Valentin P. Ananikov
Publisher: John Wiley & Sons
ISBN: 3527678220
Size: 45.20 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.

Hydroformylation

Author: Armin Börner
Publisher: John Wiley & Sons
ISBN: 3527335528
Size: 73.90 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.

Organic Stereochemistry

Author: Hua-Jie Zhu
Publisher: John Wiley & Sons
ISBN: 3527338225
Size: 45.74 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.

Spin States In Biochemistry And Inorganic Chemistry

Author: Marcel Swart
Publisher: John Wiley & Sons
ISBN: 1118898303
Size: 80.29 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.

Molecular Catalysts

Author: Lutz H. Gade
Publisher: John Wiley & Sons
ISBN: 3527673296
Size: 36.65 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.

Nmr In Organometallic Chemistry

Author: Paul S. Pregosin
Publisher: John Wiley & Sons
ISBN: 3527330135
Size: 34.26 MB
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Nmr In Organometallic Chemistry. The first and ultimate guide for anyone working in transition organometallic chemistry and related fields, providing the background and practical guidance on how to efficiently work with routine research problems in NMR. The book adopts a problem-solving approach with many examples taken from recent literature to show readers how to interpret the data. Perfect for PhD students, postdocs and other newcomers in organometallic and inorganic chemistry, as well as for organic chemists involved in transition metal catalysis.

Chemical Synthesis Of Nucleoside Analogues

Author: Pedro Merino
Publisher: John Wiley & Sons
ISBN: 1118498100
Size: 79.37 MB
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Chemical Synthesis Of Nucleoside Analogues. Compiles current tested and proven approaches to synthesize novel nucleoside analogues Featuring contributions from leading synthetic chemists from around the world, this book brings together and describes tested and proven approaches for the chemical synthesis of common families of nucleoside analogues. Readers will learn to create new nucleoside analogues with desired therapeutic properties by using a variety of methods to chemically modify natural nucleosides, including: Changes to the heterocyclic base Modification of substituents at the sugar ring Replacement of the furanose ring by a different carbo- or heterocyclic ring Introduction of conformational restrictions Synthesis of enantiomers Preparation of hydrolitically stable C-nucleosides Chemical Synthesis of Nucleoside Analogues covers all the major classes of nucleosides, including pronucleotides, C-nucleosides, carbanucleosides, and PNA monomers which have shown great promise as starting points for the synthesis of nucleoside analogues. The book also includes experimental procedures for key reactions related to the synthesis of nucleoside analogues, providing a valuable tool for the preparation of a number of different compounds. Throughout the book, chemical schemes and figures help readers better understand the chemical structures of nucleoside analogues and the methods used to synthesize them. Extensive references serve as a gateway to the growing body of original research studies and reviews in the field. Synthetically modified nucleosides have proven their value as therapeutic drugs, in particular as antiviral and antitumor agents. However, many of these nucleoside analogues have undesirable side effects. With Chemical Synthesis of Nucleoside Analogues as their guide, researchers have a new tool for synthesizing a new generation of nucleoside analogues that can be used as therapeutic drugs with fewer unwanted side effects.

Computational Studies Of Organic Organometallic And Enzyme Catalysis

Author: Elizabeth Lynn Noey
Publisher:
ISBN:
Size: 44.67 MB
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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.

Semiconductor Photocatalysis

Author: Horst Kisch
Publisher: John Wiley & Sons
ISBN: 3527673334
Size: 20.92 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.

Stereoelectronic Effects

Author: Igor V. Alabugin
Publisher: John Wiley & Sons
ISBN: 1118906349
Size: 51.76 MB
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Stereoelectronic Effects. The molecular world is defined by interactions between electronic orbitals described at increased levels of theoretical sophistication. This book translates these theoretical ideas into the language of practicing organic chemists by illustrating how stabilizing electronic orbital interactions can be maximized by favorable orbital interlap at a particular geometry. This dependence gives rise to the concept of stereoelectronic effects, the ubiquitous forces that define interactions between different molecules and between different parts of a single molecule. This book offers practical guidelines for the control of chemical structure and reactivity. It provides a critical analysis of stereoelectronic effects, including theoretical and experimental approaches to their detection and quantification. It showcases the variety of organic reactivity patterns and explains individual idiosyncrasies and chameleonic behavior of functional groups.