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Springer Theses

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

Authors: Cheng, Gui-Juan

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  • Nominated as an outstanding PhD thesis by Peking University  
  • Combines ion mobility mass spectrometry and computational chemistry to investigate reaction mechanisms in catalysis
  • Provides mechanistic insights for a broad range of important C-H activation reactions
  • Establishes a universal chirality-relay model for Pd/mono-N-protected amino acid (MPAA)-catalyzed asymmetric C-H activation reactions
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eBook $89.00
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  • ISBN 978-981-10-4521-9
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Hardcover $139.99
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Softcover $119.99
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About this book

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.



 


Table of contents (5 chapters)

Table of contents (5 chapters)
  • General Introduction

    Pages 1-41

    Cheng, Gui-Juan

  • Mechanistic Studies on Pd(OAc)2-Catalyzed Meta-C–H Activation Reaction

    Pages 43-62

    Cheng, Gui-Juan

  • Mechanistic Studies on Pd(MPAA)-Catalyzed Meta- and Ortho-C–H Activation Reactions

    Pages 63-81

    Cheng, Gui-Juan

  • Mechanistic Studies on Pd(MPAA)-Catalyzed Enantioselective C–H Activation Reactions

    Pages 83-110

    Cheng, Gui-Juan

  • Mechanistic Studies on Copper-Catalyzed sp3-C–H Cross-Dehydrogenative Coupling Reaction

    Pages 111-126

    Cheng, Gui-Juan

Buy this book

eBook $89.00
price for USA in USD
  • ISBN 978-981-10-4521-9
  • Digitally watermarked, DRM-free
  • Included format: EPUB, PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $139.99
price for USA in USD
Softcover $119.99
price for USA in USD
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Bibliographic Information

Bibliographic Information
Book Title
Mechanistic Studies on Transition Metal-Catalyzed C–H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods
Authors
Series Title
Springer Theses
Copyright
2017
Publisher
Springer Singapore
Copyright Holder
Springer Nature Singapore Pte Ltd.
eBook ISBN
978-981-10-4521-9
DOI
10.1007/978-981-10-4521-9
Hardcover ISBN
978-981-10-4520-2
Softcover ISBN
978-981-13-5157-0
Series ISSN
2190-5053
Edition Number
1
Number of Pages
XVII, 126
Number of Illustrations
18 b/w illustrations, 77 illustrations in colour
Topics