Understanding Organometallic Reaction Mechanisms And Catalysis

Author: Valentin P. Ananikov
Publisher: John Wiley & Sons
ISBN: 3527678220
Size: 16.19 MB
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Understanding Organometallic Reaction Mechanisms And Catalysis from the Author: Valentin P. Ananikov. 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.

Computational Modeling For Homogeneous And Enzymatic Catalysis

Author: Keiji Morokuma
Publisher: John Wiley & Sons
ISBN: 3527621970
Size: 11.89 MB
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Computational Modeling For Homogeneous And Enzymatic Catalysis from the Author: Keiji Morokuma. 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.

N Heterocyclic Carbenes

Author: Silvia Díez-González
Publisher: Royal Society of Chemistry
ISBN: 1849730423
Size: 42.44 MB
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N Heterocyclic Carbenes from the Author: Silvia Díez-González. 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.

Modeling Nmr Chemical Shifts

Author: Julio C. Facelli
Publisher: Amer Chemical Society
ISBN: 9780841236226
Size: 18.25 MB
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Modeling Nmr Chemical Shifts from the Author: Julio C. Facelli. This book reviews the history of NMR chemical shielding while surveying new developments in the field. Topics include new methods for calculating NMR chemical shifts, calculations of chemical shifts for important biological molecules, new theories about the role of chemical shifts, and modeling methods for chemical shifts in inorganic compounds.

Physical Inorganic Chemistry

Author: Andreja Bakac
Publisher: John Wiley & Sons
ISBN: 9780470602515
Size: 77.23 MB
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Physical Inorganic Chemistry from the Author: Andreja Bakac. Physical Inorganic Chemistry contains the fundamentals of physical inorganic chemistry, including information on reaction types, and treatments of reaction mechanisms. Additionally, the text explores complex reactions and processes in terms of energy, environment, and health. This valuable resource closely examines mechanisms, an under-discussed topic. Divided into two sections, researchers, professors, and students will find the wide range of topics, including the most cutting edge topics in chemistry, like the future of solar energy, catalysis, environmental issues, climate changes atmosphere, and human health, essential to understanding chemistry.

Spin States In Biochemistry And Inorganic Chemistry

Author: Marcel Swart
Publisher: John Wiley & Sons
ISBN: 1118898303
Size: 70.18 MB
Format: PDF, ePub
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Spin States In Biochemistry And Inorganic Chemistry from the Author: Marcel Swart. 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.