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Bücher Wissen & Bildung Englische Bücher Naturwissenschaft, Medizin, Informatik, Technik Chemie Theoretische Chemie Mechanistic Studies on Transition Metal-Catalyzed C–H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods
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Mechanistic Studies on Transition Metal-Catalyzed C–H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods
Gui-Juan Cheng (Taschenbuch, Englisch)
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Beschreibung
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. 106,99 €
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Technische Daten
Erscheinungsdatum
12.12.2018
Sprache
Englisch
EAN
9789811351570
Herausgeber
Springer Singapore
Serien- oder Bandtitel
Springer Theses
Sonderedition
Nein
Autor
Gui-Juan Cheng
Seitenanzahl
126
Auflage
Softcover reprint of the original 1st edition 2017
Einbandart
Taschenbuch
Schlagwörter
Meta-C-H Activation, Asymmetric C-H Activation, Dehydrogenative Cross-coupling, Density Functional Theory, Mass Spectrometry
Thema-Inhalt
PNRP - Quanten- und theoretische Chemie
PNND - Metallorganische Chemie
PNRD - Katalyse
PNFS - Spektroskopie, Spektrochemie, Massenspektrometrie
Höhe
235 mm
Breite
15.5 cm
Hersteller: Springer, Europaplatz 3, Heidelberg, Deutschland, 69115, ProductSafety@springernature.com, Springer Nature Customer Service Center GmbH
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