Scope Of Computational Organometallic Chemistry

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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 : 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.

Organometallic Bonding And Reactivity

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Author : J.M. Brown
language : en
Publisher: Springer
Release Date : 2003-07-01

Organometallic Bonding And Reactivity written by J.M. Brown and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-07-01 with Science categories.

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.

Unusual Structures And Physical Properties In Organometallic Chemistry

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Author : Marcel Gielen
language : en
Publisher: John Wiley & Sons
Release Date : 2003-08-01

Unusual Structures And Physical Properties In Organometallic Chemistry written by Marcel Gielen 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 2003-08-01 with Science categories.

The principal idea of this volume is to offer a Capita Selecta of unconventional and thought-provoking topics in organometallic chemistry, presented by experts in each field. As intended, this approach leads either to reviews covering a specific uncommon class of organometallic compounds or to overviews which relate uncommon physical properties with various classes of organometallic compounds. The contributions are streamlined thus onto two main axes - unusual properties reflecting structures and bonding situations, on the one hand, and uncommon structural features or structure-reactivity relationships, on the other. Extensive cross-referencing of useful information is provided, making this volume accessible for people working in rather different areas of organometallic chemistry. The synthesis of molecules with 'extreme' properties is a challenge for all those working in organometallic chemistry, irrelevant of theoretical/computational, synthetic or application interests. This book presents case studies at the interface of these overlapping interests. Unusual Structures and Physical Properties in Organometallic Chemistry: * Provides test cases for computational and theoretical models * Presents a challenge for synthetic chemists * Provides ideal show cases for analytical techniques This volume will be an invaluable reference for researchers in organometallic chemistry, computational and theoretical chemistry, NMR and other spectroscopic methods.

Organometallic Bonding And Reactivity

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Author : J.M. Brown
language : en
Publisher: Springer
Release Date : 2014-03-12

Organometallic Bonding And Reactivity written by J.M. Brown and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-03-12 with Science categories.

Applied Theoretical Organic Chemistry

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Author : Tantillo Dean J
language : en
Publisher: World Scientific
Release Date : 2018-03-07

Applied Theoretical Organic Chemistry written by Tantillo Dean J and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-03-07 with Science categories.

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. Contents: Modeling Organic Reactions — General Approaches, Caveats, and Concerns (Stephanie R Hare, Brandi M Hudson and Dean J Tantillo)Overview of Computational Methods for Organic Chemists (Edyta M Greer and Kitae Kwon)Brief History of Applied Theoretical Organic Chemistry (Steven M Bachrach)Solvation (Carlos Silva Lopez and Olalla Nieto Faza)Conformational Searching for Complex, Flexible Molecules (Alexander C Brueckner, O Maduka Ogba, Kevin M Snyder, H Camille Richardson and Paul Ha-Yeon Cheong)NMR Prediction (Kelvin E Jackson and Robert S Paton)Energy Decomposition Analysis and Related Methods (Israel Fernández)Systems with Extensive Delocalization (L Zoppi and K K Baldridge)Modern Treatments of Aromaticity (Judy I-Chia Wu)Weak Intermolecular Interactions (Rajat Maji and Steven E Wheeler)Predicting Reaction Pathways from Reactants (Romain Ramozzi, W M C Sameera and Keiji Morokuma)Unusual Potential Energy Surfaces and Nonstatistical Dynamic Effects (Charles Doubleday)The Distortion/Interaction Model for Analysis of Activation Energies of Organic Reactions (K N Houk, Fang Liu, Yun-Fang Yang and Xin Hong)Spreadsheet-Based Computational Predictions of Isotope Effects (O Maduka Ogba, John D Thoburn and Daniel J O'Leary)Stereoelectronic Effects: Analysis by Computational and Theoretical Methods (Gabriel dos Passos Gomes and Igor Alabugin)pKa Prediction (Yijie Niu and Jeehiun K Lee)Issues Particular to Organometallic Reactions (Gang Lu, Huiling Shao, Humair Omer and Peng Liu)Computationally Modeling Nonadiabatic Dynamics and Surface Crossings in Organic Photoreactions (Arthur Winter)Challenges in Predicting Stereoselectivity (Elizabeth H Krenske) Readership: Practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research. Keywords: Organic Chemistry;Theoretical Chemistry;Stereoselectivity;NMR Prediction;pKa Prediction;Organic PhotoreactionsReview: Key Features: A particular strength is the mix of theoretical background, informative examples and practical advice providedChapters are authored by many of world leaders in the field of applied theoretical chemistry

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.

Organometallic Conjugation

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Author : Akira Nakamura
language : en
Publisher: Springer
Release Date : 2003-02-05

Organometallic Conjugation written by Akira Nakamura and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-02-05 with Science categories.

This volume presents a detailed account of the rapidly developing area known as "organometallic conjugation," encompassing organometallic chemistry and other important fields of chemistry, such as theoretical and computational chemistry, preparative and physical chemistry and bio-inorganic chemistry. The major feature of the concept centers on the novel orbital interactions between metal and carbon or similar elements, such as N, O, and S. After an introductory chapter on the history of this new field, recent theoretical and computational aspects are described. Further chapters address, among other things, application to suprazeolite microporous materials, organometallic catalysis in polymerization, orbital conjugation in metalloproteins, the role of hydrogen bonding in biochemical reactions and, finally, potential applications in the fields of soft molecular materials and molecular devices.