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Mechanistic studies on transition me...

Cheng, Gui-Juan.

Mechanistic studies on transition metal-catalyzed C-H activation reactions using combined mass spectrometry and theoretical methods

Record Type:	Electronic resources : Monograph/item
Title/Author:	Mechanistic studies on transition metal-catalyzed C-H activation reactions using combined mass spectrometry and theoretical methodsby Gui-Juan Cheng.
Author:	Cheng, Gui-Juan.
Published:	Singapore :Springer Singapore :2017.
Description:	xvii, 126 p. :ill., digital ;24 cm.
Contained By:	Springer eBooks
Subject:	Activation (Chemistry)
Online resource:	http://dx.doi.org/10.1007/978-981-10-4521-9
ISBN:	9789811045219$q(electronic bk.)

Mechanistic studies on transition metal-catalyzed C-H activation reactions using combined mass spectrometry and theoretical methods
Cheng, Gui-Juan.

Mechanistic studies on transition metal-catalyzed C-H activation reactions using combined mass spectrometry and theoretical methods[electronic resource] /by Gui-Juan Cheng. - Singapore :Springer Singapore :2017. - xvii, 126 p. :ill., digital ;24 cm. - Springer theses,2190-5053. - Springer theses..

Introduction -- Mechanistic Studies on meta-C-H Activation Reaction -- Mechanistic Studies on MPAA-assisted meta-C-H Activation Reaction -- Mechanistic Studies on MPAA-assisted Asymmetric C-H Activation Reaction -- Mechanistic Studies on Cu-catalyzed sp3 C-H Cross-Dehydrogenative-Coupling Reaction -- Conclusions and Outlook.

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.

ISBN: 9789811045219$q(electronic bk.)

Standard No.: 10.1007/978-981-10-4521-9doiSubjects--Topical Terms:

467868
Activation (Chemistry)

LC Class. No.: QD505

Dewey Class. No.: 547.215

Mechanistic studies on transition metal-catalyzed C-H activation reactions using combined mass spectrometry and theoretical methods
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520 $a 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.
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