Computational Studies In Organometallic Chemistry

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Computational Studies in Organometallic Chemistry

Author : Stuart A. Macgregor
Publisher : Springer
ISBN 13 : 3319316389
Total Pages : 186 pages
Book Rating : 4.3/5 (193 download)

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Book Synopsis Computational Studies in Organometallic Chemistry by : Stuart A. Macgregor

Download or read book Computational Studies in Organometallic Chemistry written by Stuart A. Macgregor and published by Springer. This book was released on 2016-05-14 with total page 186 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Methods in Organometallic Catalysis

Author : Yu Lan
Publisher : John Wiley & Sons
ISBN 13 : 3527346015
Total Pages : 50 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Computational Methods in Organometallic Catalysis by : Yu Lan

Download or read book Computational Methods in Organometallic Catalysis written by Yu Lan and published by John Wiley & Sons. This book was released on 2021-06-28 with total page 50 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 Organometallic Chemistry

Author : Olaf Wiest
Publisher : Springer Science & Business Media
ISBN 13 : 3642252575
Total Pages : 262 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis Computational Organometallic Chemistry by : Olaf Wiest

Download or read book Computational Organometallic Chemistry written by Olaf Wiest and published by Springer Science & Business Media. This book was released on 2012-02-29 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Author : Thomas R. Cundari
Publisher : CRC Press
ISBN 13 : 1482290073
Total Pages : 448 pages
Book Rating : 4.4/5 (822 download)

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Book Synopsis Computational Organometallic Chemistry by : Thomas R. Cundari

Download or read book Computational Organometallic Chemistry written by Thomas R. Cundari and published by CRC Press. This book was released on 2001-03-16 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Understanding Organometallic Reaction Mechanisms and Catalysis

Author : Valentin P. Ananikov
Publisher : John Wiley & Sons
ISBN 13 : 3527678220
Total Pages : 483 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Understanding Organometallic Reaction Mechanisms and Catalysis by : Valentin P. Ananikov

Download or read book Understanding Organometallic Reaction Mechanisms and Catalysis written by Valentin P. Ananikov and published by John Wiley & Sons. This book was released on 2014-08-29 with total page 483 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 Studies of Catalysis

Author : Guangchao Liang
Publisher :
ISBN 13 :
Total Pages : 178 pages
Book Rating : 4.:/5 (15 download)

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Book Synopsis Computational Studies of Catalysis by : Guangchao Liang

Download or read book Computational Studies of Catalysis written by Guangchao Liang and published by . This book was released on 2018 with total page 178 pages. Available in PDF, EPUB and Kindle. Book excerpt: As a reliable, convenient, and advantageous tool in the theoretical investigations of bioinorganic, inorganic, and organometallic chemistry, density functional theory (DFT) computations have provided chemists with numerous significant insights. The understanding of mechanisms of chemical reactions, and the design and development of catalysts have been greatly promoted by the employment of DFT. In this dissertation, the applications of DFT computations on the catalytic bioorganic, inorganic, and organometallic systems were studied. Phosphoramidate hydrolysis catalyzed by human histidine triad nucleotide binding protein 1 (hHint1) was investigated using a cluster-model DFT approach, and the key involvement of the histidine triad as a proton shuttle was discussed in the proposed mechanism. The IEFPCM-BondiB3LYP/BS1 methodology was demonstrated as a reliable, and time-saving model in computing the reduction potentials of transition metal complexes. Moderate accuracy (MAD = 0.233 V, mean absolute deviation) and good linear correlation (R2 = 0.93) between computed and experimental reduction potentials of the 49 studied species are observed. The fluxionality of cyclohexenyl manganese tricarbonyl [(C6H9)Mn(CO)3] was investigated using DFT computations, which uncovered a previously uncharacterized “closed” Cs agostomer. The intramolecular oxidative amination of an alkene catalyzed by the extreme [pi]-loading N-heterocyclic carbene pincer Tantalum(V) bis(imido) complex was also computationally analyzed, and the mechanisms of the formation of oxidative amination product, reduction product, and hydroamination product were investigated. The computational results are consistent with the experimentally observed product ratios and selectivity.

Advances in Organometallic Chemistry

Author :
Publisher : Academic Press
ISBN 13 : 0323990916
Total Pages : 244 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis Advances in Organometallic Chemistry by :

Download or read book Advances in Organometallic Chemistry written by and published by Academic Press. This book was released on 2022-06-29 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Organometallic Chemistry, Volume 78, the latest release in this longstanding serial known for its comprehensive coverage of topics in organometallic synthesis, reactions, mechanisms, homogeneous catalysis, and more includes a variety of new chapters in this updated release. Users will find amazing coverage on Multiple bonds stabilized by Terphenyl Ligands, Selectivity in the Activation of C-H Bonds by Rhodium and Iridium Complexes, Transition Metal-Catalyzed C–C and C-B Bond Formation Reactions: Lessons from Computational Studies, Effect of C-Donor Ligands onto Metal-Catalyzed Carbene and/or Nitrene Transfer Reactions, Chemical Bonding and Dynamic Magnetism in f-Element Organometallic Sandwich Compounds, and much more. Contains contributions from leading authorities in the field of organometallic chemistry Covers topics in organometallic synthesis, reactions, mechanisms, homogeneous catalysis, and more Informs and updates readers on the latest developments in the field

Organometallic Bonding and Reactivity

Author : J.M. Brown
Publisher : Springer
ISBN 13 : 3540697071
Total Pages : 206 pages
Book Rating : 4.5/5 (46 download)

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Book Synopsis Organometallic Bonding and Reactivity by : J.M. Brown

Download or read book Organometallic Bonding and Reactivity written by J.M. Brown and published by Springer. This book was released on 2003-07-01 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt: The making and breaking of carbon-metal bonds is fundamental to all the processes of organometallic chemistry and metal mediated homogeneous or heterogeneous catalysis. The ever expanding scope of highly specific stoichiometric and catalytic transformations or organic substrates involving metals requires a thorough physical and theoretical understanding of fundamental principles of organometallic structure and reactivity. Diffraction experiments form the basis of tailoring the molecular architecture of organometallic compounds for specific functions. Mass spectrometric techniques possess the power to provide direct information on the energetics of transient species generated in the gas-phase. Computational chemistry with ab initio or density functional methods make a reliable numerical assessment of structures and (relative) energies increasingly feasible. Embedding methods, combining quantum chemistry with force field of semiempirical MO treatments, quantum dynamic studies and the computational modelling of solvent effects extend the utility of the basic methods. This volume in the series Topics in Organometallic Chemistry presents a survey by renowned experts of important experimental and theoretical developments to elucidate basic aspects of bonding, energetics, reaction mechanisms, molecular geometries and solid-state structures of organometallic compounds. Written by authors with frontier research expertise in their fields, both experimental and quantum chemical techniques, methodologies, results and interpretations are detailed in a manner suitable for the non-specialist, who seeks state-of-the-art information in the respective field.

Computational Studies of Spin-forbidden Organometallic Chemistry

Author :
Publisher :
ISBN 13 :
Total Pages : 290 pages
Book Rating : 4.:/5 (931 download)

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Book Synopsis Computational Studies of Spin-forbidden Organometallic Chemistry by :

Download or read book Computational Studies of Spin-forbidden Organometallic Chemistry written by and published by . This book was released on 2006 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Applied Theoretical Organic Chemistry

Author : Dean J Tantillo
Publisher : World Scientific
ISBN 13 : 1786344106
Total Pages : 622 pages
Book Rating : 4.7/5 (863 download)

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Book Synopsis Applied Theoretical Organic Chemistry by : Dean J Tantillo

Download or read book Applied Theoretical Organic Chemistry written by Dean J Tantillo and published by World Scientific. This book was released on 2018-03-08 with total page 622 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications and offer practical advice.Authored by many of the world leaders in the field of applied theoretical chemistry, this book is perfect for both practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research.Related Link(s)

Organometallic Compounds

Author : Dakeshwar Kumar Verma
Publisher : John Wiley & Sons
ISBN 13 : 3527351787
Total Pages : 453 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Organometallic Compounds by : Dakeshwar Kumar Verma

Download or read book Organometallic Compounds written by Dakeshwar Kumar Verma and published by John Wiley & Sons. This book was released on 2023-03-08 with total page 453 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Recent Advances in Organometallic Chemistry

Author : Azaj Ansari
Publisher : Elsevier
ISBN 13 : 0323907199
Total Pages : 447 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis Recent Advances in Organometallic Chemistry by : Azaj Ansari

Download or read book Recent Advances in Organometallic Chemistry written by Azaj Ansari and published by Elsevier. This book was released on 2024-04-10 with total page 447 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent Advances in Organometallic Chemistry: Synthetic, Mechanistic and Medicinal Perspective highlights recent advancements in the field of organometallic chemistry. Containing essential information for researchers and advanced-level students, especially those working in chemical synthesis, the book describes the role of organometallic compounds in different combinations in organic synthesis and pharmaceuticals as well as discussing spectral, magnetic and sensing features of the compounds. Including the role of computational investigations towards the mechanistic study of biomimic complexes in catalytic transformation reactions, the book provides a large number of examples along with their leading applications in other fields.Each chapter covers basic strategies, which are illustrated along with examples of the latest advancements in the field and in-depth explanations. - Covers the basics of bonding, synthesis and properties of organometallic compounds - Includes the role of computational chemistry and magnetochemistry - Features recent developments with examples and applications

New Directions in the Modeling of Organometallic Reactions

Author : Agustí Lledós
Publisher : Springer Nature
ISBN 13 : 3030569969
Total Pages : 276 pages
Book Rating : 4.0/5 (35 download)

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Book Synopsis New Directions in the Modeling of Organometallic Reactions by : Agustí Lledós

Download or read book New Directions in the Modeling of Organometallic Reactions written by Agustí Lledós and published by Springer Nature. This book was released on 2020-11-05 with total page 276 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Organometallic Bonding and Reactivity

Author : J.M. Brown
Publisher : Springer
ISBN 13 : 9783662142226
Total Pages : 195 pages
Book Rating : 4.1/5 (422 download)

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Book Synopsis Organometallic Bonding and Reactivity by : J.M. Brown

Download or read book Organometallic Bonding and Reactivity written by J.M. Brown and published by Springer. This book was released on 2014-03-12 with total page 195 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computational Organic Chemistry

Author : Steven M. Bachrach
Publisher : Wiley-Interscience
ISBN 13 : 0470148128
Total Pages : 677 pages
Book Rating : 4.4/5 (71 download)

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Book Synopsis Computational Organic Chemistry by : Steven M. Bachrach

Download or read book Computational Organic Chemistry written by Steven M. Bachrach and published by Wiley-Interscience. This book was released on 2007-07-27 with total page 677 pages. Available in PDF, EPUB and Kindle. Book excerpt: "[This book] collects together, largely for the first time, a series of chapters dedicated to all the ways in which molecular modeling/computational chemistry can impact organic chemistry." -Christopher J. Cramer, author of Essentials ofComputational Chemistry: Theories and Models Computational Organic Chemistry provides a practical overview of the ways in which computational modeling methods and applications can be used in organic chemistry to predict the structure and reactivity of organic molecules. After a concise survey of computational methods, the book presents in-depth case studies that show how various computational methods have provided critical insight into the nature of organic mechanisms. With a focus on methodologies, this unique resource: * Discusses simple molecular properties, pericyclic reactions, carbenes and radicals, anion chemistry, solvent effects, and more * Features sidebars that offer a personal look at some of the leading practitioners in the field * Conveys the strengths and limitations of each method, so that readers develop a feel for the correct "tool" to use in the context of a specific problem * Further informs readers with a supporting Web site that provides links to materials cited and features a blog that discusses and provides links to new relevant articles at www.trinity.edu/sbachrac/coc/ This is a great reference for practicing physical organic and computational chemists, as well as a thought-provoking textbook for graduate-level courses in computational chemistry and organic chemistry.

Reviews in Computational Chemistry, Volume 6

Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 0470126108
Total Pages : 502 pages
Book Rating : 4.4/5 (71 download)

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Book Synopsis Reviews in Computational Chemistry, Volume 6 by : Kenny B. Lipkowitz

Download or read book Reviews in Computational Chemistry, Volume 6 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 502 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 6 of the successful series 'Reviews in Computational Chemistry' contains articles of interest to pharmaceutical chemists, biological chemists, chemical engineers, inorganic and organometallic chemists, synthetic organic chemists, polymer chemists, and theoretical chemists. The series is designed to help the chemistry community keep current with the many new developments in computational techniques. The writing style is refreshingly pedagogical and non-mathematical, allowing students and researchers access to computational methods outside their immediate area of expertise.

Computational Methods in Catalysis and Materials Science

Author : Rutger A. van Santen
Publisher : John Wiley & Sons
ISBN 13 : 3527802665
Total Pages : 475 pages
Book Rating : 4.5/5 (278 download)

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Book Synopsis Computational Methods in Catalysis and Materials Science by : Rutger A. van Santen

Download or read book Computational Methods in Catalysis and Materials Science written by Rutger A. van Santen and published by John Wiley & Sons. This book was released on 2015-11-19 with total page 475 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.