Computational Organometallic Chemistry
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Computational Organometallic Chemistry
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Author : Olaf Wiest
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-02-27
Computational Organometallic Chemistry written by Olaf Wiest and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-02-27 with Science categories.
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.
Computational Organometallic Chemistry
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Author : Thomas R. Cundari
language : en
Publisher: CRC Press
Release Date : 2001-03-16
Computational Organometallic Chemistry written by Thomas R. Cundari and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-03-16 with Science categories.
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.
Computational Methods In Organometallic Catalysis
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Author : Yu Lan
language : en
Publisher: John Wiley & Sons
Release Date : 2021-04-13
Computational Methods In Organometallic Catalysis written by Yu Lan and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-04-13 with Science categories.
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.
Computational Studies In Organometallic Chemistry
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Author : Stuart A. Macgregor
language : en
Publisher: Springer
Release Date : 2016-05-14
Computational Studies In Organometallic Chemistry written by Stuart A. Macgregor and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-05-14 with Science categories.
The series Structure and Bonding publishes critical Reviews on Topics of Research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed.
New Directions In The Modeling Of Organometallic Reactions
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Author : Agustí Lledós
language : en
Publisher: Springer Nature
Release Date : 2020-11-05
New Directions In The Modeling Of Organometallic Reactions written by Agustí Lledós and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-05 with Science categories.
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.
Computational Organometallic Chemistry
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Author : Olaf Wiest
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-02-29
Computational Organometallic Chemistry written by Olaf Wiest and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-02-29 with Science categories.
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.
Computational Organic Chemistry
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Author : Steven M. Bachrach
language : en
Publisher: John Wiley & Sons
Release Date : 2014-03-03
Computational Organic Chemistry written by Steven M. Bachrach and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-03-03 with Science categories.
The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.
The Organometallic Chemistry Of The Transition Metals
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Author : Robert H. Crabtree
language : en
Publisher: John Wiley & Sons
Release Date : 2019-07-18
The Organometallic Chemistry Of The Transition Metals written by Robert H. Crabtree and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-07-18 with Science categories.
Provides vital information on organometallic compounds, their preparation, and use in synthesis, and explores the fundamentals of the field and its modern applications Fully updated and expanded to reflect recent advances, the new, seventh edition of this bestselling text presents students and professional chemists with a comprehensive introduction to the principles and general properties of organometallic compounds, as well as including practical information on reaction mechanisms and detailed descriptions of contemporary applications. Increased focus is given to organic synthesis applications, nanoparticle science, and green chemistry. This edition features up-to-date examples of fundamental reaction steps and greater emphasis on key topics like oxidation catalysis, CH functionalization, nanoclusters and nanoparticles, and green chemistry. New coverage is added for computational chemistry, energy production, and biochemical aspects of organometallic chemistry. The Organometallic Chemistry of the Transition Metals, Seventh Edition provides new/enhanced chapter coverage of ligand-assisted additions and eliminations; proton-coupled electron transfer; surface, supported, and cooperative catalysis; green, energy, and materials applications; and photoredox catalysis. It covers coordination chemistry; alkyls and hydrides; Pi-complexes; and oxidative addition and reductive elimination. The book also features sections on insertion and elimination; spectroscopy; metathesis polymerization and bond activation; and more. Provides an excellent foundation of the fundamentals of organometallic chemistry Includes end-of-chapter problems and their solutions Expands and includes up-to-date examples of fundamental reaction steps and focuses on important topics such as oxidation catalysis, CH functionalization, nanoparticles, and green chemistry Features all new coverage for computational chemistry, energy production, and biochemical aspects of organometallic chemistry The Organometallic Chemistry of the Transition Metals, Seventh Edition is an insightful book that will appeal to all advanced undergraduate and graduate students in organic chemistry, organometallic chemistry, inorganic chemistry, and bioinorganic chemistry, as well as any practicing chemist in those fields.
Understanding Organometallic Reaction Mechanisms And Catalysis
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Author : Valentin P. Ananikov
language : en
Publisher: John Wiley & Sons
Release Date : 2014-08-29
Understanding Organometallic Reaction Mechanisms And Catalysis written by Valentin P. Ananikov and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-29 with Science categories.
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.
Scope Of Computational Organometallic Chemistry
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Author : Manuel Ángel Ortuño Maqueda
language : en
Publisher:
Release Date : 2014
Scope Of Computational Organometallic Chemistry written by Manuel Ángel Ortuño Maqueda and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014 with categories.
La química organometálica se define como el área de conocimiento que une el mundo orgánico (ligando) con el inorgánico (metal), aprovechando lo mejor de ambos. Un aspecto interesante de los compuestos con metales de transición es la capacidad de realizar transformaciones químicas que no se pueden llevar a cabo fácilmente usado química convencional. Entre los retos que la química organometálica puede abordar se incluyen energías renovables, nuevos materiales y síntesis de compuestos de alto valor añadido. En este contexto, la química computacional juega un papel muy importante a la hora de entender los fenómenos químicos. La inmensa cantidad de técnicas disponibles permite analizar distintos tipos de enlace, proponer mecanismos de reacción, mejorar procesos catalíticos e incluso estimar propiedades espectroscópicas. En resumen, esta tesis cubre diferentes aspectos de la química organometálica desde un punto de vista computacional. El grueso de resultados se divide en tres capítulos: Estructura, Reactividad y Propiedades. En Estructura (i) se analiza la geometría de compuestos paramagnéticos de Pt(III) con el objetivo de distinguir entre estructuras plano-cuadradas y de tipo balancín, y (ii) se estudia la presencia de interacciones agósticas en especies insaturadas de Pt(II). En Reactividad (i) se evalúan los efectos estéricos y electrónicos de carbenos N-heterocíclicos en reacciones de activación C–H mediadas por platino, (ii) se explica el rol de la base en la etapa de transmetalación de reacciones de acoplamiento cruzado tipo Suzuki–Miyaura, y (iii) se proponen posibles mecanismos para justificar los productos observados en reacciones de vinilación con silanos catalizadas por paladio. En Propiedades (i) se predicen las constantes de acidez de varios complejos de dihidrógeno (Fe, Ru y Os) en agua, y (ii) se estiman los desplazamientos químicos de resonancia magnética nuclear de 103Rh en complejos de Rh(bisfosfina), correlacionándolos con distancias de enlace Rh–P. Como conclusión general, esta tesis demuestra como la química computacional se puede aplicar adecuadamente para explicar diversos tipos de problemas en química organometálica.