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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.
Pincer Compounds: Chemistry and Applications offers valuable state-of-the-art coverage highlighting highly active areas of research—from mechanistic work to synthesis and characterization. The book focuses on small molecule activation chemistry (particularly H2 and hydrogenation), earth abundant metals (such as Fe), actinides, carbene-pincers, chiral catalysis, and alternative solvent usage. The book covers the current state of the field, featuring chapters from renowned contributors, covering four continents and ranging from still-active pioneers to new names emerging as creative strong contributors to this fascinating and promising area. Over a decade since the publication of Morales-Morales and Jensen's The Chemistry of Pincer Compounds (Elsevier 2007), research in this unique area has flourished, finding a plethora of applications in almost every single branch of chemistry—from their traditional application as very robust and active catalysts all the way to potential biological and pharmaceutical applications. - Describes the chemistry and applications of this important class of organometallic and coordination compounds - Includes contributions from global leaders in the field, featuring pioneers in the area as well as emerging experts conducting exciting research on pincer complexes - Highlights areas of promising and active research, including small molecule activation, earth abundant metals, and actinide chemistry
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.
Polyolefin is a major industry that is important for our economy and impacts every aspect of our lives. The discovery of new transition metal-based catalysts is one of the driving forces for the further advancement of this field. Whereas the classical heterogeneous Ziegler-Natta catalysts and homogeneous early transition metal metallocene catalysts remain the workhorses of the polyolefin industry, in roughly the last decade, tremendous progress has been made in developing non-metallocene-based olefin polymerization catalysts. Particularly, the discovery of late transition metal-based olefin polymerization catalysts heralds a new era for this field. These late transition metal complexes not only exhibit high activities rivaling their early metal counterparts, but more importantly they offer unique properties for polymer architectural control and copolymerization with polar olefins. In this book, the most recent major breakthroughs in the development of new olefin polymerization catalysts, including early metal metallocene and non-metallocene complexes and late transition metal complexes, are discussed by leading experts. The authors highlight the most important discoveries in catalysts and their applications in designing new polyolefin-based functional materials.
Do you need to know what's new in organosilicon chemistry? This book provides in-depth coverage of the latest developments in this interdisciplinary and fast-evolving field: - selectivity and reactivity of organosilicon compounds - new synthetic applications - structure and bonding - applications in materials and polymer science Written by leading experts, this book is a well-referenced and critical overview of modern silicon chemistry. 'I recommend this book to the student and the practitioner in this new, very different, and very exciting field'. Eugene G. Rochow /Harvard University
Earth-Abundant Transition Metal Catalyzed Reactions, Volume 74 in the Advances in Catalysis series, highlights new advances in the field, with this new volume presenting interesting chapters. Each chapter is written by an international board of authors. Chapters in this new release include in Chiral Iron Complexes for Asymmetric Catalysis, Recent advances in Ni-catalyzed Functionalization of Strong C-O and C-H Bonds, Low-valent Molecular Cobalt Complexes for Reductive Chemistry, Iron-catalyzed group-transfer reactions with hypervalent iodine reagents, and Iron Porphyrins for Mediating Atom Efficient C–C Bond Formations. - 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
Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
The cutting edge of scientific reporting . . . PROGRESS in Inorganic Chemistry Nowhere is creative scientific talent busier than in the world of inorganic chemistry experimentation. Progress in Inorganic Chemistry continues in its tradition of being the most respected avenue for exchanging innovative research. This series provides inorganic chemists and materials scientists with a forum for critical, authoritative evaluations of advances in every area of the discipline. With contributions from internationally renowned chemists, this latest volume offers an in-depth, far-ranging examination of the changing face of the field, providing a tantalizing glimpse of the emerging state of the science. "This series is distinguished not only by its scope and breadth, but also by the depth and quality of the reviews." —Journal of the American Chemical Society "[This series] has won a deservedly honored place on the bookshelf of the chemist attempting to keep afloat in the torrent of original papers on inorganic chemistry." —Chemistry in Britain CONTENTS OF VOLUME 54: Atomlike Building Units of Adjustable Character: Solid-State and Solution Routes to Manipulating Hexanuclear Transition Metal Chalcohalide Clusters (Eric J. Welch and Jeffrey R. Long) Doped Semiconductor Nanocrystals: Synthesis, Characterization, Physical Properties, and Applications (J. Daniel Bryan and Daniel R. Gamelin) Stereochemical Aspects of Metal Xanthane Complexes: Molecular Structures and Supramolecular Self-Assembly (Edward R. T. Tiekink and Ionel Haiduc) Trivalent Uranium: A Versatile Species for Molecular Activation (Ilia Korobkov and Sandro Gambarotta) Comparison of the Chemical Biology of NO and HNO: An Inorganic Perspective (Katrina M. Miranda and David A. Wink) Alterations of Nucleobase pKa Values upon Metal Coordination: Origins and Consequences (Bernhard Lippert) Functionalization of Myoglobin (Yoshihito Watanabe and Takashi Hayashi)