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Mechanistic Studies On Transition Metal Catalyzed C H Activation Reactions Using Combined Mass Spectrometry And Theoretical Methods
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Book Synopsis Mechanistic Studies on Transition Metal-Catalyzed C–H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods by : Gui-Juan Cheng
Download or read book Mechanistic Studies on Transition Metal-Catalyzed C–H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods written by Gui-Juan Cheng and published by Springer. This book was released on 2017-06-07 with total page 140 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis presents detailed mechanistic studies on a series of important C-H activation reactions using combined computational methods and mass spectrometry experiments. It also provides guidance on the design and improvement of catalysts and ligands. The reactions investigated include: (i) a nitrile-containing template-assisted meta-selective C-H activation, (ii) Pd/mono-N-protected amino acid (MPAA) catalyzed meta-selective C-H activation, (iii) Pd/MPAA catalyzed asymmetric C-H activation reactions, and (iv) Cu-catalyzed sp3 C-H cross-dehydrogenative-coupling reaction. The book reports on a novel dimeric Pd-M (M = Pd or Ag) model for reaction (i), which successfully explains the meta-selectivity observed experimentally. For reaction (ii), with a combined DFT/MS method, the author successfully reveals the roles of MPAA ligands and a new C-H activation mechanism, which accounts for the improved reactivity and high meta-selectivity and opens new avenues for ligand design. She subsequently applies ion-mobility mass spectrometry to capture and separate the [Pd(MPAA)(substrate)] complex at different stages for the first time, providing support for the internal-base model for reaction (iii). Employing DFT studies, she then establishes a chirality relay model that can be widely applied to MPAA-assisted asymmetric C-H activation reactions. Lastly, for reaction (iv) the author conducts detailed computational studies on several plausible pathways for Cu/O2 and Cu/TBHP systems and finds a reliable method for calculating the single electron transfer (SET) process on the basis of benchmark studies.
Book Synopsis Mechanistic Studies on Transition Metal-catalyzed C-H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods by : Gui-Juan Cheng
Download or read book Mechanistic Studies on Transition Metal-catalyzed C-H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods written by Gui-Juan Cheng and published by . This book was released on 2017 with total page 126 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis presents detailed mechanistic studies on a series of important C-H activation reactions using combined computational methods and mass spectrometry experiments. It also provides guidance on the design and improvement of catalysts and ligands. The reactions investigated include: (i) a nitrile-containing template-assisted meta-selective C-H activation, (ii) Pd/mono-N-protected amino acid (MPAA) catalyzed meta-selective C-H activation, (iii) Pd/MPAA catalyzed asymmetric C-H activation reactions, and (iv) Cu-catalyzed sp3 C-H cross-dehydrogenative-coupling reaction. The book reports on a novel dimeric Pd-M (M = Pd or Ag) model for reaction (i), which successfully explains the meta-selectivity observed experimentally. For reaction (ii), with a combined DFT/MS method, the author successfully reveals the roles of MPAA ligands and a new C-H activation mechanism, which accounts for the improved reactivity and high meta-selectivity and opens new avenues for ligand design. She subsequently applies ion-mobility mass spectrometry to capture and separate the [Pd(MPAA)(substrate)] complex at different stages for the first time, providing support for the internal-base model for reaction (iii). Employing DFT studies, she then establishes a chirality relay model that can be widely applied to MPAA-assisted asymmetric C-H activation reactions. Lastly, for reaction (iv) the author conducts detailed computational studies on several plausible pathways for Cu/O2 and Cu/TBHP systems and finds a reliable method for calculating the single electron transfer (SET) process on the basis of benchmark studies.
Book Synopsis Applications of Nuclear and Radioisotope Technology by : Khalid Alnabhani
Download or read book Applications of Nuclear and Radioisotope Technology written by Khalid Alnabhani and published by Academic Press. This book was released on 2021-09-17 with total page 521 pages. Available in PDF, EPUB and Kindle. Book excerpt: Applications of Nuclear and Radioisotope Technology: For Peace and Sustainable Development presents the latest technology and research on nuclear energy with a practical focus on a variety of applications. Author Dr. Khalid Al-Nabhani provides a thorough and well-rounded view of the status of nuclear power generation in order to promote its benefits towards a sustainable, clean and secure future. This book offers innovative theoretical, analytical, methodological and technological approaches, encourages a positive societal and political uptake. This book enhances awareness of peaceful nuclear applications across a broad spectrum of industries, including power generation, agriculture, and medicine. It presents successful examples and lessons learned across many countries that are working towards their sustainability goals in cooperation with the IAEA and AAEA, to benefit researchers, professionals and decision-makers implementing and developing their own nuclear strategies for the future. Presents theoretical and scientific knowledge which is supported with real examples and successful experiences Provides prevailing perceptions of nuclear safety and security concerns by presenting the most advanced safety and security systems Applies technologies to a variety of applications to guide the reader to make informed decisions to help meet sustainability goals
Book Synopsis Theoretical Aspects of Transition Metal Catalysis by : Gernot Frenking
Download or read book Theoretical Aspects of Transition Metal Catalysis written by Gernot Frenking and published by Springer Science & Business Media. This book was released on 2005-06-23 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: Transition metal catalysis belongs to the most important chemical research areas because a ubiquitous number of chemical reactions are catalyzed by transition metal compounds. Many efforts are being made by industry and academia to find new and more efficient catalysts for chemical processes. Transition metals play a prominent role in catalytic research because they have been proven to show an enormous diversity in lowering the activation barrier for chemical reactions. For many years, the search for new catalysts was carried out by trial and error, which was costly and time consuming. The understanding of the mechanism of the catalytic process is often not very advanced because it is difficult to study the elementary steps of the catalysis with experimental techniques. The development of modern quantum chemical methods for calculating possible intermediates and transition states was a breakthrough in gaining an understanding of the reaction pathways of transition metal catalyzed reactions. This volume, organized into eight chapters written by leading scientists in the field, illustrates the progress made during the last decade. The reader will obtain a deep insight into the present state of quantum chemical research in transition metal catalysis.
Book Synopsis Synthetic and Mechanistic Studies on the Cross-Coupling Reactions Catalyzed by Ruthenium Complexes by : Ruili Gao
Download or read book Synthetic and Mechanistic Studies on the Cross-Coupling Reactions Catalyzed by Ruthenium Complexes written by Ruili Gao and published by . This book was released on 2011 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Transition metal catalyzed C-H bond activation reaction is a powerful synthetic method for forming functionalized products directly from unreactive hydrocarbons, and has enormous synthetic potentials for developing chemical processes ranging from petroleum products to pharmaceutical agents. In an attempt to mimic the high stereo selectivity and region selectivity of catalytic reactions by transition metal catalysts, recent research has focused on design and synthesis of transition metal complex and the application on the coupling reactions involving C-H bond activation. Herein, we wish to report the highly effective coupling reactions involving C-H bond activation by using well-defined ruthenium catalysts. Ruthenium hydride complex was to found to have high activity and selectivity for hydrosilylation, silyl enol ethers formation and enol esters formation reactions. Throughout the course of the mechanistic investigation of the reactions, we found compelling evidence for mechanism of reactions by spectroscopic, structural techniques and computational (DFT) analysis.
Book Synopsis Transition Metal Catalyzed Oxidative Cross-Coupling Reactions by : Aiwen Lei
Download or read book Transition Metal Catalyzed Oxidative Cross-Coupling Reactions written by Aiwen Lei and published by Springer. This book was released on 2018-12-14 with total page 192 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a comprehensive text covering the research and development trends in the booming field of transition metal catalyzed oxidative cross-coupling reactions. Oxidative cross-coupling reaction is a new method to forming chemical bonds besides the traditional cross-coupling reactions. This book provides the answers to how this coupling reaction occurs and what its advantages are. The palladium, copper and iron catalyzed oxidative cross-coupling reactions as the main focuses of interest are described in detail. The oxidative cross-coupling reactions catalyzed by other metals and transition-metal-free oxidative coupling reactions are also introduced.This book provides a useful reference source for researchers and graduates in the field of transition metal catalyzed coupling reactions. It is also valuable to researchers working in pharmaceutical companies, fine organic chemical companies, and etc.
Book Synopsis Mechanistic Studies for Catalytic Transformation of Small Oxygenates on Transition Metals by : Suyash Singh
Download or read book Mechanistic Studies for Catalytic Transformation of Small Oxygenates on Transition Metals written by Suyash Singh and published by . This book was released on 2014 with total page 178 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past century, heterogeneous catalysis has played a central role in the development of efficient chemical processes for the conversion of fossil resources to fuels and chemicals, and identification of new, sustainable routes to upgrade renewable carbon sources that minimize the ecological footprint. More recently, unprecedented advances in electronic structure theory and related computational methods have provided a major thrust to the efforts that utilize density function theory (DFT) calculations for developing fundamental atomic-level understanding of these processes, and subsequently designing new and improved catalysts. In this dissertation, a combined theoretical and experimental approach is presented to study the reaction mechanisms for the catalytic conversion of formic acid (FA) and propylene oxide on transition metals. An iterative methodology comprising of DFT calculations, reaction kinetics measurements, and mean-field microkinetic modeling is employed to determine the nature of active sites on supported catalysts, explain the experimentally observed trends, and obtain predictions for the surface environment under reaction conditions. A detailed analysis of the DFT derived thermochemistry and kinetics parameters over a wide range of transition metal surfaces is performed to identify the key reactivity descriptors for FA decomposition on transition metal catalysts, and develop semi-empirical linear correlations that are then used to develop a microkinetic modeling based framework for the identification and design of improved (active and selective) bimetallic alloy catalysts. Finally, the possible utilization and applications of these methods and ideas in other key chemical transformations are proposed, and suggestions for future work are included.
Book Synopsis Catalysis by Transition Metal Sulphides by : RAYBAUD Pascal
Download or read book Catalysis by Transition Metal Sulphides written by RAYBAUD Pascal and published by Editions TECHNIP. This book was released on 2013-03-01 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: The main application of Transition Metal Sulphides (TMS) as solid catalysts is for production of clean fuels in petroleum refineries. The various feedstocks to be processed all contain more or less sulphur, included in highly stable heteroaromatic molecules. In order to meet the stringent specifications imposed worldwide nowadays on transportation fuels to reduce their environmental impact, catalytic hydroprocessing remains essential. In this process, sulphur is removed as H2S following the reaction between molecular hydrogen and the heteroaromatics. The reaction conditions and reaction medium composition are such that only TMS provide stable catalysts, generally supported on alumina. Both for their fundamental and applied interest, these fascinating systems are still the subject of a very significant research effort, while major advances have been made over the past 30 years, involving innovative preparation routes, sophisticated surface science experiments for characterisation, detailed kinetic and mechanistic studies, and state of the art DFT simulations giving unprecedented insight into the local structure as well as elementary steps at microscopic level. This book aims at providing a complete, comprehensive and updated survey of the field, useful for anyone involved: the student starting a research project, the academic researcher or the refinery engineer willing to deepen their knowledge on the catalytic as well as on the process aspects. 37 specialists from IFP Energies nouvelles, CNRS, or French universities have contributed, reporting a unique synthesis of the last 15 years of research. The preface written by Michèle Breysse, a well known leading scientist who devoted most of her fruitful career to this topic, puts this collective work into a meaningful historical perspective. Contents : Part 1. Fundamental Aspects: Insights from DFT calculations and experimental surface sciences. 1. Periodic trends in catalysis by sulphides. 2. Atomic scale structures of mixed lamellar sulphides. 3. Theoretical and microkinetic studies of hydrotreatment reactions. 4. Models of supported Co(Ni)MoS Catalysts. Part 2. Progress in the preparation and characterisation of industrial hydrotreating catalysts. 1. Principles involved in the preparation of hydrotreatment catalysts. 2. Progress in the preparation of new catalysts. 3. Progress in the preparation of catalysts with controlled acidity: case of aluminosilicate supports. 4. Activation and genesis of the active phase by sulfidation. 5. life cycle of an HDT catalyst. 6. Charaterisation of catalysts. Part 3. Applications to the production of clean fuels. 1. An overview of refining. 2. Deep desulphurisation of middle distillates. 3. Selective desulphurisation of catalytic cracking gasolines. 4. Hydrocracking. 5. Hydroprocessing and hydroconversion of residue fractions. 6. Hydrotreatment of vegetable oils. 7. Hydroconversion of coals. Conclusion.
Download or read book Energy Research Abstracts written by and published by . This book was released on 1981 with total page 996 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Olefin Polymerization by : Walter Kaminsky
Download or read book Olefin Polymerization written by Walter Kaminsky and published by Wiley-VCH. This book was released on 2006-08-18 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: With an enormous velocity, olefin polymerization has expanded to one of the most significant fields in polymers since the first industrial use about 50 years ago. In 2005, 100 million tons of polyolefins were produced - the biggest part was catalyzed by metallorganic compounds. The Hamburg Macromolecular Symposium 2005 with the title "Olefin Polymerization" involved topics such as new catalysts and cocatalysts, kinetics, mechanism and polymer reaction engineering, synthesis of special polymers, and characterization of polyolefins. The conference combined scientists from different disciplines to discuss latest research results of polymers and to offer each other the possibility of cooperation. This is reflected in this volume, which contains invited lectures and selected posters presented at the symposium.
Download or read book Fossil Energy Update written by and published by . This book was released on 1981 with total page 820 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Theoretical Studies on Structural and Mechanistic Aspects of Transition-metal Catalyzed Reactions by : King Chung Lam
Download or read book Theoretical Studies on Structural and Mechanistic Aspects of Transition-metal Catalyzed Reactions written by King Chung Lam and published by . This book was released on 2006 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical studies on structural and bonding features of transition-metal complexes and reaction mechanisms of transition-metal-catalyzed reactions are reported in this thesis.
Book Synopsis C-H Activation for Asymmetric Synthesis by : Françoise Colobert
Download or read book C-H Activation for Asymmetric Synthesis written by Françoise Colobert and published by John Wiley & Sons. This book was released on 2019-11-11 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides, in one handbook, comprehensive coverage of one of the hottest topics in stereoselective chemistry Written by leading international authors in the field, this book introduces readers to C-H activation in asymmetric synthesis along with all of its facets. It presents stereoselective C-H functionalization with a broad coverage, from outer-sphere to inner-sphere C-H bond activation, and from the control of olefin geometry to the induction of point, planar and axial chirality. Moreover, methods wherein asymmetry is introduced either during the C-H activation or in a different elementary step are discussed. Presented in two parts?asymmetric activation of C(sp3)-H bonds and stereoselective synthesis implying activation of C(sp2)-H bonds?CH-Activation for Asymmetric Synthesis showcases the diversity of stereogenic elements, which can now be constructed by C-H activation methods. Chapters in Part 1 cover: C(sp3)-H bond insertion by metal carbenoids and nitrenoids; stereoselective C-C bond and C-N bond forming reactions through C(sp3)?H bond insertion of metal nitrenoids; enantioselective intra- and intermolecular couplings; and more. Part 2 looks at: C-H activation involved in stereodiscriminant step; planar chirality; diastereoselective formation of alkenes through C(sp2)?H bond activation; amongst other methods. -Covers one of the most rapidly developing fields in organic synthesis and catalysis -Clearly structured in two parts (activation of sp3- and activation of sp2-H bonds) -Edited by two leading experts in C-H activation in asymmetric synthesis CH-Activation for Asymmetric Synthesis will be of high interest to chemists in academia, as well as those in the pharmaceutical and agrochemical industry.
Book Synopsis New Carbon–Carbon Coupling Reactions Based on Decarboxylation and Iron-Catalyzed C–H Activation by : Rui Shang
Download or read book New Carbon–Carbon Coupling Reactions Based on Decarboxylation and Iron-Catalyzed C–H Activation written by Rui Shang and published by Springer. This book was released on 2018-07-05 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis presents the latest developments in new catalytic C–C bond formation methods using easily accessible carboxylate salts through catalytic decarboxylation with good atom economy, and employing the sustainable element iron as the catalyst to directly activate C–H bonds with high step efficiency. In this regard, it explores a mechanistic understanding of the newly discovered decarboxylative couplings and the catalytic reactivity of the iron catalyst with the help of density functional theory calculation. The thesis is divided into two parts, the first of which focuses on the development of a series of previously unexplored, inexpensive carboxylate salts as useful building blocks for the formation of various C–C bonds to access valuable chemicals. In turn, the second part is devoted to several new C–C bond formation methodologies using the most ubiquitous transition metal, iron, as a catalyst, and using the ubiquitous C–H bond as the coupling partner.
Book Synopsis Transition Metal-Catalyzed Carbene Transformations by : Jianbo Wang
Download or read book Transition Metal-Catalyzed Carbene Transformations written by Jianbo Wang and published by John Wiley & Sons. This book was released on 2022-05-16 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt: Presents an up-to-date overview of the rapidly growing field of carbene transformations Carbene transformations have had an enormous impact on catalysis and organometallic chemistry. With the growth of transition metal-catalyzed carbene transformations in recent decades, carbene transformations are today an important compound class in organic synthesis as well as in the pharmaceutical and agrochemical industries. Edited by leading experts in the field, Transition Metal-Catalyzed Carbene Transformations is a thorough summary of the most recent advances in the rapidly expanding research area. This authoritative volume covers different reaction types such as ring forming reactions and rearrangement reactions, details their conditions and properties, and provides readers with accurate information on a wide range of carbene reactions. Twelve in-depth chapters address topics including carbene C-H bond insertion in alkane functionalization, the application of engineered enzymes in asymmetric carbene transfer, progress in transition-metal-catalyzed cross-coupling using carbene precursors, and more. Throughout the text, the authors highlight novel catalytic systems, transformations, and applications of transition-metal-catalyzed carbene transfer. Highlights the dynamic nature of the field of transition-metal-catalyzed carbene transformations Summarizes the catalytic radical approach for selective carbene cyclopropanation, high enantioselectivity in X-H insertions, and bio-inspired carbene transformations Introduces chiral N,N'-dioxide and chiral guanidine-based catalysts and different transformations with gold catalysis Discusses approaches in cycloaddition reactions with metal carbenes and polymerization with carbene transformations Outlines multicomponent reactions through gem-difunctionalization and transition-metal-catalyzed cross-coupling using carbene precursors Transition Metal-Catalyzed Carbene Transformations is essential reading for all chemists involved in organometallics, including organic and inorganic chemists, catalytic chemists, and chemists working in industry.
Download or read book Energy Research Abstracts written by and published by . This book was released on 1993 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Includes all works deriving from DOE, other related government-sponsored information and foreign nonnuclear information.
Book Synopsis C-H and C-X Bond Functionalization by : Xavi Ribas
Download or read book C-H and C-X Bond Functionalization written by Xavi Ribas and published by Royal Society of Chemistry. This book was released on 2013-05-24 with total page 489 pages. Available in PDF, EPUB and Kindle. Book excerpt: Cross-coupling reactions involving C-H and C-X bond functionalisation are commonplace in natural product synthesis and natural products, therapeutic agents, biological probes, and advanced materials. Much attention has been given to understanding the mechanistic strategies used to achieve this, making this a hot topic in recent years. In this edited book, contributions from across the globe examine these strategies, with a particular focus on palladium and copper, as well as iron – an emerging element in this field. Reviewing the recent literature, the book presents an in-depth understanding of the field, guiding the reader to achieving the best synthetic strategies for aromatic functionalisation. Organic and Organometallic chemists, as well as natural product and pharmaceutical scientists, will find this an essential guide to a major transformation currently underway in synthetic chemistry.
