Computational Insights Into Organic And Organometallic Catalysis

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Computational Insights into Catalytic Transformations

Author : Maria Biosca
Publisher : Elsevier
ISBN 13 : 0443313350
Total Pages : 248 pages
Book Rating : 4.4/5 (433 download)

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Book Synopsis Computational Insights into Catalytic Transformations by : Maria Biosca

Download or read book Computational Insights into Catalytic Transformations written by Maria Biosca and published by Elsevier. This book was released on 2024-10-05 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Insights into Catalytic Transformations, Volume 75 in the Advances in Catalysis series, highlights new advances in the field, with this new volume presenting interesting chapters on topics including Quantum Chemical Investigations on Electrophilic F/CF3/SCF3 Transfer Hypervalent Iodine Reagents, Combining DFT and experimental studies in enantioselective catalysis. From rationalization to prediction, Molecular Modelling of encapsulation and reactivity within metallocages, On the role of computational chemistry in the design of artificial metalloenzymes, and Computational Modelling of Catalytic Oxidation Reactions with H2O2 promoted by transition metal-substituted polyoxometalates. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in Advances in Catalysis serials - Updated release includes the latest information in the field

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 Methods in Organometallic Catalysis

Author : Yu Lan
Publisher : John Wiley & Sons
ISBN 13 : 3527346058
Total Pages : 672 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 2021-03-24 with total page 672 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book includes a historical introduction to organometallic chemistry, a survey of mechanisms, and an extensive introduction to quantum mechanical computational methods.

Modeling of Chemical Reactions

Author : R.W. Carr
Publisher : Elsevier
ISBN 13 : 008054617X
Total Pages : 317 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis Modeling of Chemical Reactions by : R.W. Carr

Download or read book Modeling of Chemical Reactions written by R.W. Carr and published by Elsevier. This book was released on 2007-09-04 with total page 317 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modeling of Chemical Reactions covers detailed chemical kinetics models for chemical reactions. Including a comprehensive treatment of pressure dependent reactions, which are frequently not incorporated into detailed chemical kinetic models, and the use of modern computational quantum chemistry, which has recently become an extraordinarily useful component of the reaction kinetics toolkit. It is intended both for those who need to model complex chemical reaction processes but have little background in the area, and those who are already have experience and would benefit from having a wide range of useful material gathered in one volume. The range of subject matter is wider than that found in many previous treatments of this subject. The technical level of the material is also quite wide, so that non-experts can gain a grasp of fundamentals, and experts also can find the book useful. - A solid introduction to kinetics - Material on computational quantum chemistry, an important new area for kinetics - Contains a chapter on construction of mechanisms, an approach only found in this book

Transition Metal Catalyzed Enantioselective Allylic Substitution in Organic Synthesis

Author : Uli Kazmaier
Publisher : Springer Science & Business Media
ISBN 13 : 3642227481
Total Pages : 354 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis Transition Metal Catalyzed Enantioselective Allylic Substitution in Organic Synthesis by : Uli Kazmaier

Download or read book Transition Metal Catalyzed Enantioselective Allylic Substitution in Organic Synthesis written by Uli Kazmaier and published by Springer Science & Business Media. This book was released on 2011-10-29 with total page 354 pages. Available in PDF, EPUB and Kindle. Book excerpt: Giovanni Poli, Guillaume Prestat, Frédéric Liron, Claire Kammerer-Pentier: Selectivity in Palladium Catalyzed Allylic Substitution.- Jonatan Kleimark and Per-Ola Norrby: Computational Insights into Palladium-mediated Allylic Substitution Reactions.- Ludovic Milhau, Patrick J. Guiry: Palladium-catalyzed enantioselective allylic substitution.- Wen-Bo Liu, Ji-Bao Xia, Shu-Li You: Iridium-Catalyzed Asymmetric Allylic Substitutions.- Christina Moberg: Molybdenum- and Tungsten-Catalyzed Enantioselective Allylic Substitutions.- Jean-Baptiste Langlois, Alexandre Alexakis: Copper-catalyzed enantioselective allylic substitution.- Jeanne-Marie Begouin, Johannes E. M. N. Klein, Daniel Weickmann, B. Plietker: Allylic Substitutions Catalyzed by Miscellaneous Metals.- Barry M. Trost, Matthew L. Crawley: Enantioselective Allylic Substitutions in Natural Product Synthesis.

Supramolecular Catalysis

Author : Piet W.N.M. van Leeuwen
Publisher : John Wiley & Sons
ISBN 13 : 3527832041
Total Pages : 708 pages
Book Rating : 4.5/5 (278 download)

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Book Synopsis Supramolecular Catalysis by : Piet W.N.M. van Leeuwen

Download or read book Supramolecular Catalysis written by Piet W.N.M. van Leeuwen and published by John Wiley & Sons. This book was released on 2021-12-31 with total page 708 pages. Available in PDF, EPUB and Kindle. Book excerpt: Supramolecular Catalysis Provides a timely and detailed overview of the expanding field of supramolecular catalysis The subdiscpline of supramolecular catalysis has expanded in recent years, benefiting from the development of homogeneous catalysis and supramolecular chemistry. Supramolecular catalysis allows chemists to design custom-tailored metal and organic catalysts by devising non-covalent interactions between the various components of the reaction. Edited by two world-renowned researchers, Supramolecular Catalysis: New Directions and Developments summarizes the most significant developments in the dynamic, interdisciplinary field. Contributions from an international panel of more than forty experts address a broad range of topics covering both organic and metal catalysts, including emergent catalysis by self-replicating molecules, switchable catalysis using allosteric effects, supramolecular helical catalysts, and transition metal catalysis in confined spaces. This authoritative and up-to-date volume: Covers ligand-ligand interactions, assembled multi-component catalysts, ligand-substrate interactions, and supramolecular organocatalysis and non-classical interactions Presents recent work on supramolecular catalysis in water, supramolecular allosteric catalysis, and catalysis promoted by discrete cages, capsules, and other confined environments Highlights current research trends and discusses the future of supramolecular catalysis Includes full references and numerous figures, tables, and color illustrations Supramolecular Catalysis: New Directions and Developments is essential reading for catalytic chemists, complex chemists, biochemists, polymer chemists, spectroscopists, and chemists working with organometallics.

Book of Abstracts XXXII Conference Expert Group Meeting on Organometallic Chemistry

Author : Elena Fernández
Publisher : PUBLICACIONS UNIVERSITAT ROVIRA I VIRGILI
ISBN 13 : 8484243400
Total Pages : 204 pages
Book Rating : 4.4/5 (842 download)

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Book Synopsis Book of Abstracts XXXII Conference Expert Group Meeting on Organometallic Chemistry by : Elena Fernández

Download or read book Book of Abstracts XXXII Conference Expert Group Meeting on Organometallic Chemistry written by Elena Fernández and published by PUBLICACIONS UNIVERSITAT ROVIRA I VIRGILI. This book was released on 2014-09-30 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first meeting dedicated to the organometallic chemistry in Spain took place during the eighties, when 40 scientists from our country shared their experiences around this genuine discipline. The first GEQO meeting was held in Alcalá de Henares on June 12, 1981. It was decided to continue with this adventure, and only one year later they met again at the Bienal of Chemistry in Santander, in September 1982. Then, in 1983 it was Tarragona’s turn to takeover, and convert this Meeting into an exciting experience. Three decades later, and casually during the meeting of the Spanish organometallic group in the Bienal of Santander 2013, we announced that the next GEQO-meeting will take place in Tarragona, between September 17-19, 2014. Despite the changes in the host city and its people, one thing still remains the same: the enthusiasm with which this event is being organized and its projection to everyone who sees in organometallic chemistry… a way of thinking in chemistry.

Advances in Physical Organic Chemistry

Author :
Publisher : Academic Press
ISBN 13 : 0128004495
Total Pages : 387 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Advances in Physical Organic Chemistry by :

Download or read book Advances in Physical Organic Chemistry written by and published by Academic Press. This book was released on 2014-11-01 with total page 387 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Physical Organic Chemistry provides the chemical community with authoritative and critical assessments of the many aspects of physical organic chemistry. The field is a rapidly developing one, with results and methodologies finding application from biology to solid-state physics. - Reviews the application of quantitative and mathematical methods toward understanding chemical problems - Covers organic, organometallic, bioorganic, enzymes and materials topics

Computational Quantum Chemistry

Author : Masoud Soroush
Publisher : Elsevier
ISBN 13 : 0128159847
Total Pages : 386 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Computational Quantum Chemistry by : Masoud Soroush

Download or read book Computational Quantum Chemistry written by Masoud Soroush and published by Elsevier. This book was released on 2018-10-16 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications. - Consolidates more than 10 years of theoretical polymerization reaction research currently scattered across journal articles - Accessibly presents CQC methods applicable to polymerization reactions - Provides researchers with a one-stop source of the latest theoretical developments in polymer reaction engineering

Computational Advances in Organic Chemistry: Molecular Structure and Reactivity

Author : Cemil Ögretir
Publisher : Springer Science & Business Media
ISBN 13 : 9401132623
Total Pages : 424 pages
Book Rating : 4.4/5 (11 download)

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Book Synopsis Computational Advances in Organic Chemistry: Molecular Structure and Reactivity by : Cemil Ögretir

Download or read book Computational Advances in Organic Chemistry: Molecular Structure and Reactivity written by Cemil Ögretir and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt: The lecturers as well as the participants came from varied scientific backgrOlUldsfor the NATO -Advanced Study Institute (ASDheld atAltinoluk, Edremit. Turkey during the period of July 31 -August 12 1989. The lecturers were University Professors from the USA, Canada, England, C'-.ermany, France and Spain and they covered a broad spectrwn of specialities from methodology t.o appications. On the other hand students coming from the various NATO countries arrived with an inhomogeneous background to absorb the broad spectnUIl of material covered by the lecturers. However, by the end of the two week period of the ASI, that initial difference in scientific background had been reduced substantially . The lecturers had covered subject matters from the most fundamental to the most applied aspects of theoretical and computational organic chemistry. The lectures were argnmented with tutorial sessions and computational laboratory led by a small group of carefnlly selected tutors. Overall, this NATO -ASI was a ~at success and the Editors are hopeful that the present volume will communicate the scientific success and will radiate the intellectual spirit of the meeting.

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.

Catalysis in Confined Frameworks

Author : Hermenegildo Garcia
Publisher : John Wiley & Sons
ISBN 13 : 3527350896
Total Pages : 501 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Catalysis in Confined Frameworks by : Hermenegildo Garcia

Download or read book Catalysis in Confined Frameworks written by Hermenegildo Garcia and published by John Wiley & Sons. This book was released on 2023 with total page 501 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding the synthesis and applications of porous solid catalysts Heterogeneous catalysis is a catalytic process in which catalysts and reactants exist in different phases. Heterogeneous catalysis with solid catalysts proceeds through the absorption of substrates and reagents which are liquid or gas, and this is largely dependent on the accessible surface area of the solid which can generate active reaction sites. The synthesis of porous solids is an increasingly productive approach to generating solid catalysts with larger accessible surface area, allowing more efficient catalysis. Catalysis in Confined Frameworks: Synthesis, Characterization, and Applications provides a comprehensive overview of synthesis and use of porous solids as heterogeneous catalysts. It provides detailed analysis of pore engineering, a thorough characterization of the advantages and disadvantages of porous solids as heterogeneous catalysts, and an extensive discussion of applications. The result is a foundational introduction to a cutting-edge field. Catalysis in Confined Frameworks: Synthesis, Characterization, and Applications readers will also find: An editorial team comprised of international experts with extensive experience Detailed discussion of catalyst classes including zeolites, mesoporous aluminosilicates, and more A special focus on size selective catalysis Catalysis in Confined Frameworks: Synthesis, Characterization, and Applications is an essential reference for catalytic chemists, organic chemists, materials scientists, physical chemists, and any researchers or industry professionals working with heterogeneous catalysis.

Computational Catalysis

Author : Aravind Asthagiri
Publisher : Royal Society of Chemistry
ISBN 13 : 1849734518
Total Pages : 277 pages
Book Rating : 4.8/5 (497 download)

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Book Synopsis Computational Catalysis by : Aravind Asthagiri

Download or read book Computational Catalysis written by Aravind Asthagiri and published by Royal Society of Chemistry. This book was released on 2014 with total page 277 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.

Computational Modeling for Homogeneous and Enzymatic Catalysis

Author : Keiji Morokuma
Publisher : John Wiley & Sons
ISBN 13 : 3527621970
Total Pages : 398 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Computational Modeling for Homogeneous and Enzymatic Catalysis by : Keiji Morokuma

Download or read book Computational Modeling for Homogeneous and Enzymatic Catalysis written by Keiji Morokuma and published by John Wiley & Sons. This book was released on 2008-04-09 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

C-H Bond Activation in Organic Synthesis

Author : Jie Jack Li
Publisher : CRC Press
ISBN 13 : 1482233118
Total Pages : 320 pages
Book Rating : 4.4/5 (822 download)

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Book Synopsis C-H Bond Activation in Organic Synthesis by : Jie Jack Li

Download or read book C-H Bond Activation in Organic Synthesis written by Jie Jack Li and published by CRC Press. This book was released on 2015-04-07 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: Greener than conventional methods, C-H activation methods have flourished during the last decade and become especially attractive to organic chemists. Edited by a practioner in this rapidly developing field, C-H Bond Activation in Organic Synthesis provides an overview of this exciting playground of chemistry. The book summarizes the state of the a

Advances in Organometallic Chemistry

Author :
Publisher : Elsevier
ISBN 13 : 0443294216
Total Pages : 400 pages
Book Rating : 4.4/5 (432 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 Elsevier. This book was released on 2024-05-23 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Organometallic Chemistry, Volume 81 in this ongoing series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. Specific chapters cover Recent Advances in the Catalytic Applications of NHC-Early Abundant Metals (Fe, Mn, Co) Complexes, A Guide to Non-Carbonyl, Non-Isocyano Organometallic Chemistry of Technetium-99 from Discovery to 2023, and Cyclopentadienyl, Amidinate (CPAM) Complexes of Groups 4 - 6 Transition Metals. - Provides the latest information on cancer research - Offers outstanding and original reviews on a range of cancer research topics - Serves as an indispensable reference for researchers and students alike

Organic Chemistry

Author : Pierre Vogel
Publisher : John Wiley & Sons
ISBN 13 : 3527819258
Total Pages : 1386 pages
Book Rating : 4.5/5 (278 download)

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Book Synopsis Organic Chemistry by : Pierre Vogel

Download or read book Organic Chemistry written by Pierre Vogel and published by John Wiley & Sons. This book was released on 2019-07-30 with total page 1386 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides the background, tools, and models required to understand organic synthesis and plan chemical reactions more efficiently Knowledge of physical chemistry is essential for achieving successful chemical reactions in organic chemistry. Chemists must be competent in a range of areas to understand organic synthesis. Organic Chemistry provides the methods, models, and tools necessary to fully comprehend organic reactions. Written by two internationally recognized experts in the field, this much-needed textbook fills a gap in current literature on physical organic chemistry. Rigorous yet straightforward chapters first examine chemical equilibria, thermodynamics, reaction rates and mechanisms, and molecular orbital theory, providing readers with a strong foundation in physical organic chemistry. Subsequent chapters demonstrate various reactions involving organic, organometallic, and biochemical reactants and catalysts. Throughout the text, numerous questions and exercises, over 800 in total, help readers strengthen their comprehension of the subject and highlight key points of learning. The companion Organic Chemistry Workbook contains complete references and answers to every question in this text. A much-needed resource for students and working chemists alike, this text: -Presents models that establish if a reaction is possible, estimate how long it will take, and determine its properties -Describes reactions with broad practical value in synthesis and biology, such as C-C-coupling reactions, pericyclic reactions, and catalytic reactions -Enables readers to plan chemical reactions more efficiently -Features clear illustrations, figures, and tables -With a Foreword by Nobel Prize Laureate Robert H. Grubbs Organic Chemistry: Theory, Reactivity, and Mechanisms in Modern Synthesis is an ideal textbook for students and instructors of chemistry, and a valuable work of reference for organic chemists, physical chemists, and chemical engineers.