Computational Methods In Organometallic Catalysis
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| Author | : Yu Lan |
| Publisher | : John Wiley & Sons |
| Total Pages | : 50 |
| Release | : 2021-04-13 |
| Genre | : Science |
| ISBN | : 3527346031 |
Computational Methods in Organometallic Catalysis Discover recent advances in the mechanistic study of organometallic catalysis In Computational Methods in Organometallic Catalysis: From Elementary Reactions to Mechanisms, distinguished chemist and author Yu Lan delivers a synthesis of the use of calculation methods and experimental techniques to improve the efficiency of reaction and yield of product and to uncover the factors that control the selectivity of product. Providing not only a theoretical overview of organometallic catalysis, the book also describes computational studies for the mechanism of transition-metal-assisted reactions. You’ll learn about Ni-, Pd-, Pt-, Co-, Rh-, Ir-, Fe-, Ru-, Mn-, Cu-, Ag-, and Au- catalysis. You’ll also discover many of the experimental and theoretical advances in organometallic catalysis reported in the recent literature. The book summarizes and generalizes the advances made in the mechanistic study of organometallic catalysis. Readers will also benefit from the inclusion of: A thorough introduction to computational organometallic chemistry, including a brief history of the discipline and the use of computational tools to study the mechanism of organometallic chemistry An exploration of computational methods in organometallic chemistry, including density functional theory methods and basis sets and their application in mechanism studies A practical discussion of elementary reactions in organometallic chemistry, including coordination and dissociation, oxidative addition, reductive elimination, insertion, elimination, transmetallation, and metathesis A concise treatment of the theoretical study of transition-metal catalysis. Perfect for organic, catalytic, complex, and structural chemists, Computational Methods in Organometallic Catalysis will also earn a place in the libraries of theoretical chemists seeking a one-stop organometallic catalysis resource with a focus on the mechanism of transition-metal-assisted reactions.
| Author | : Thomas R. Cundari |
| Publisher | : CRC Press |
| Total Pages | : 442 |
| Release | : 2019-12-13 |
| Genre | : Organometallic chemistry |
| ISBN | : 9780367397494 |
This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.
| Author | : Valentin P. Ananikov |
| Publisher | : John Wiley & Sons |
| Total Pages | : 483 |
| Release | : 2014-08-29 |
| Genre | : Science |
| ISBN | : 3527678220 |
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.
| Author | : Dakeshwar Kumar Verma |
| Publisher | : John Wiley & Sons |
| Total Pages | : 453 |
| Release | : 2023-02-10 |
| Genre | : Science |
| ISBN | : 3527840931 |
Organometallic Compounds An up-to-date overview of the fundamentals, synthesis, and applications of organometallic compounds Organometallic Compounds: Synthesis, Reactions, and Applications delivers an accessible and robust introduction to the fundamentals of organometallic compounds, including their reactions, catalytic mechanisms, and modern applications, including carbon-dioxide fixation, reduction, gas adsorption and purification, drug delivery, renewable energy, and wastewater treatment. The book also covers toxicological and computational studies. The authors address the current challenges confronting researchers seeking to sustainably synthesize and process organometallic compounds and offer complete coverage on the most recent advancements in applications relating to the fields of environmental science, electronics, fossil fuels, and more. Readers will also find: Introduces to fundamentals, nomenclature, properties, and classification of organometallic compounds Discusses methods of synthesis of organometallic compounds Practical discussions of organometallic complexes of the lanthanoids and actinoids, as well as bio-organometallic chemistry Includes characterization techniques of organometallic compounds Perfect for organic, environmental, inorganic, water, and catalytic chemists, Organometallic Compounds: Synthesis, Reactions, and Applications will also benefit chemical engineers and industrial chemists.
| Author | : Rutger A. van Santen |
| Publisher | : John Wiley & Sons |
| Total Pages | : 475 |
| Release | : 2015-11-19 |
| Genre | : Technology & Engineering |
| ISBN | : 3527802665 |
This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.
| Author | : Aravind Asthagiri |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 277 |
| Release | : 2014 |
| Genre | : Science |
| ISBN | : 1849734518 |
This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.
| Author | : Olaf Wiest |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 262 |
| Release | : 2012-02-29 |
| Genre | : Science |
| ISBN | : 3642252575 |
Computational methods have become an indispensible tool for elucidating the mechanism of organometallic reactions. This snapshot of state-of-the-art computational studies provides an overview of the vast field of computational organometallic chemistry. Authors from Asia, Europe and the US have been selected to contribute a chapter on their specialist areas. Topics addressed include: DFT studies on zirconium-mediated reactions, force field methods in organometallic chemistry, hydrogenation of π-systems, oxidative functionalization of unactivated C-H bonds and olefins, the osmylation reaction, and cobalt carbonyl clusters. The breadth and depth of the contributions demonstrate not only the crucial role that computational methods play in the study of a wide range of organometallic reactions, but also attest the robust health of the field, which continues to benefit from, as well as inspire novel experimental studies.
| Author | : Montserrat Diéguez |
| Publisher | : John Wiley & Sons |
| Total Pages | : 495 |
| Release | : 2018-02-27 |
| Genre | : Technology & Engineering |
| ISBN | : 3527804099 |
An important reference for researchers in the field of metal-enzyme hybrid catalysis Artificial Metalloenzymes and MetalloDNAzymes in Catalysis offers a comprehensive review of the most current strategies, developed over recent decades, for the design, synthesis, and optimization of these hybrid catalysts as well as material about their application. The contributors—noted experts in the field—present information on the preparation, characterization, and optimization of artificial metalloenzymes in a timely and authoritative manner. The authors present a thorough examination of this interesting new platform for catalysis that combines the excellent selective recognition/binding properties of enzymes with transition metal catalysts. The text includes information on the various applications of metal-enzyme hybrid catalysts for novel reactions, offers insights into the latest advances in the field, and contains an informative perspective on the future: Explores the development of artificial metalloenzymes, the modern and strongly evolving research field on the verge of industrial application Contains a comprehensive reference to the research area of metal-enzyme hybrid catalysis that has experienced tremendous growth in recent years Includes contributions from leading researchers in the field Shows how this new catalysis combines the selective recognition/binding properties of enzymes with transition metal catalysts Written for catalytic chemists, bioinorganic chemists, biochemists, and organic chemists, Artificial Metalloenzymes and MetalloDNAzymes in Catalysis offers a unique reference to the fundamentals, concepts, applications, and the most recent developments for more efficient and sustainable synthesis.
| Author | : Agustí Lledós |
| Publisher | : Springer Nature |
| Total Pages | : 276 |
| Release | : 2020-11-05 |
| Genre | : Science |
| ISBN | : 3030569969 |
This book focuses on the computational modeling of organometallic reactivity. In recent years, computational methods, particularly those based on Density Functional Theory (DFT) have been fully incorporated into the toolbox of organometallic chemists’ methods. Nowadays, energy profiles of multistep processes are routinely calculated, and detailed mechanistic pictures of the reactions arise from these calculations. This type of analysis is increasingly performed even by experimentalists themselves. The volume aims to connect established computational organometallics with the more recent theoretical and methodological developments applied to this field. This would allow broadening of the simulation scope toward emergent organometallic areas (as ligand design or photoactivated processes), to narrow the gap between calculations and experiments (microkinetic models) and even to discover new reactions (automated methods). Given the broad interest and extensive application that computational methods have reached within the organometallic community, this new volume will attract the interest of both experimental and computational organometallic chemists.
| Author | : Montserrat Diéguez |
| Publisher | : John Wiley & Sons |
| Total Pages | : 431 |
| Release | : 2018-02-21 |
| Genre | : Technology & Engineering |
| ISBN | : 3527804072 |
An important reference for researchers in the field of metal-enzyme hybrid catalysis Artificial Metalloenzymes and MetalloDNAzymes in Catalysis offers a comprehensive review of the most current strategies, developed over recent decades, for the design, synthesis, and optimization of these hybrid catalysts as well as material about their application. The contributors—noted experts in the field—present information on the preparation, characterization, and optimization of artificial metalloenzymes in a timely and authoritative manner. The authors present a thorough examination of this interesting new platform for catalysis that combines the excellent selective recognition/binding properties of enzymes with transition metal catalysts. The text includes information on the various applications of metal-enzyme hybrid catalysts for novel reactions, offers insights into the latest advances in the field, and contains an informative perspective on the future: Explores the development of artificial metalloenzymes, the modern and strongly evolving research field on the verge of industrial application Contains a comprehensive reference to the research area of metal-enzyme hybrid catalysis that has experienced tremendous growth in recent years Includes contributions from leading researchers in the field Shows how this new catalysis combines the selective recognition/binding properties of enzymes with transition metal catalysts Written for catalytic chemists, bioinorganic chemists, biochemists, and organic chemists, Artificial Metalloenzymes and MetalloDNAzymes in Catalysis offers a unique reference to the fundamentals, concepts, applications, and the most recent developments for more efficient and sustainable synthesis.
