Mechanistic Studies on Transition Metal-Catalyzed C–H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods
Mechanistic Studies on Transition Metal-Catalyzed C–H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods

Author: Gui-Juan Cheng

Publisher: Springer

Published: 2017-06-07

Total Pages: 140

ISBN-13: 9811045216

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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
Pincer Compounds

Author: David Morales-Morales

Publisher: Elsevier

Published: 2018-04-11

Total Pages: 756

ISBN-13: 0128129328

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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

Organometallic Chemistry and Catalysis
Organometallic Chemistry and Catalysis

Author: Karl Kirchner

Publisher: Springer Science & Business Media

Published: 2001-02-01

Total Pages: 184

ISBN-13: 9783211835999

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From the beginning of chemistry as an exact (natural) science - almost 200 years ago - there was a more or less distinct differentiation between its various branches such as organic, inorganic, physical, analytical, or biochemistry. With the increasing insight into the connections and governing laws it soon became obvious, however, that such a clear separation could be regarded as more or less obsolete; within almost any field of chemical research one has to deal with most of the branches mentioned. Especially organic and inorganic chemistry are significant examples for this statement, overlapping considerably within the important field of organome tallic chemistry. This regime of chemistry started its advance with the discovery of dimethylzinc 150 years ago, had a highlight with the introduction of Grignard reagents around 1900, developed further with the start of lithium organyls in 1925 and literally exploded after the discovery of the first transition metal cyclopenta dienyl complex ferrocene half a century ago. The chronological sequence of the important steps, i. e. 1850 (Zn) - 1900 (Mg) - 1925 (Li) - 1950 (Fe), seems rather remarkable. The increasing group of metallocenes is not only of high theoretical and, due to the potential chirality of its members, stereochemical interest, but offers also a wide variety of extremely useful catalysts, especially for stereoselective reactions. The Austrian Chemical Society took this development into account by organizing the Twelfth International Conference on Organometallic Chemistry held in Vienna in 1985.

Transition Metal-Catalyzed Carbene Transformations
Transition Metal-Catalyzed Carbene Transformations

Author: Jianbo Wang

Publisher: John Wiley & Sons

Published: 2021-12-20

Total Pages: 450

ISBN-13: 3527829156

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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.

The Stille Reaction
The Stille Reaction

Author: Vittorio Farina

Publisher: John Wiley & Sons

Published: 1998-09-18

Total Pages: 676

ISBN-13: 9780471312734

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Die Stille-Reaktion ist eine der sehr wenigen Reaktionen, in denen unter milden Bedingungen Kohlenstoff-Kohlenstoff-Bindungen geknüpft werden können. Man verwendet die Reaktion häufig in der Synthese komplizierter Moleküle zur Verknüpfung größerer Molekülbausteine. Die Autoren diskutieren vom präparativen Standpunkt aus Grenzen, Einflüsse, strukturelle Effekte und die Wahl der geeigneten Reaktionsbedingungen. Mit ausführlichen Vorschriften und vielen Beispielen. (11/98)

Pincer-Metal Complexes
Pincer-Metal Complexes

Author: Akshai Kumar

Publisher: Elsevier

Published: 2021-11-11

Total Pages: 245

ISBN-13: 0128220929

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Pincer-Metal Complexes: Applications in Catalytic Dehydrogenation Chemistry provides an overview of pincer-metal catalytic systems that transform hydrocarbons and their derivatives from an synthetic and mechanistic point-of-view. This book provides thorough coverage of the operating mechanisms and dehydrogenation catalyst compatibility in both functionalized and unfunctionalized hydrocarbon systems. In addition, it includes success stories of pincer-metal systems, as well as current and future challenges. The book is an ideal reference for researchers practicing synthetic organic chemistry, inorganic chemistry, organometallic chemistry and catalysis in academia and industry. In recent years there has been a surge in the research on hydrocarbon dehydrogenation catalytic systems that are compatible with polar substituents. This helps facilitate formulation of tandem processes that are not limited to hydrocarbon transformation but also to hydrocarbon functionalization in a single pot. - Covers applications of pincer-metal complexes in organic transformations - Includes pincer-group 8 and 9 metal complexes for alkane dehydrogenations - Features a discussion of pincer-metal complexes for the dehydrogenation of functionalized hydrocarbons and electro-catalytic transformations

Machine Learning in Chemistry
Machine Learning in Chemistry

Author: Jon Paul Janet

Publisher: American Chemical Society

Published: 2020-05-28

Total Pages: 189

ISBN-13: 0841299005

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Recent advances in machine learning or artificial intelligence for vision and natural language processing that have enabled the development of new technologies such as personal assistants or self-driving cars have brought machine learning and artificial intelligence to the forefront of popular culture. The accumulation of these algorithmic advances along with the increasing availability of large data sets and readily available high performance computing has played an important role in bringing machine learning applications to such a wide range of disciplines. Given the emphasis in the chemical sciences on the relationship between structure and function, whether in biochemistry or in materials chemistry, adoption of machine learning by chemistsderivations where they are important