Mechanistic Studies on Transition Metal-Catalyzed C-H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods (Paperback, Softcover reprint of the original 1st ed. 2017)

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.

General

Imprint:	Springer Verlag, Singapore
Country of origin:	Singapore
Series:	Springer Theses
Release date:	December 2018
First published:	2017
Authors:	Gui-Juan Cheng
Dimensions:	235 x 155mm (L x W)
Format:	Paperback
Pages:	126
Edition:	Softcover reprint of the original 1st ed. 2017
ISBN-13:	978-981-13-5157-0
Categories:	Books > Science & Mathematics > Chemistry > Organic chemistry > Organometallic chemistry Books > Science & Mathematics > Chemistry > Physical chemistry > Catalysis Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry Books > Science & Mathematics > Chemistry > Analytical chemistry > Qualitative analytical chemistry > Chemical spectroscopy, spectrochemistry > General Promotions
LSN:	981-13-5157-0
Barcode:	9789811351570

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