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

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 nitr...

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Bibliographic Details
Main Author: Cheng, Gui-Juan. (Author)
Corporate Author: SpringerLink (Online service)
Format: eBook
Language: English
Published: Singapore : Springer Singapore : Imprint: Springer, 2017.
Series: Springer Theses, Recognizing Outstanding Ph.D. Research,
Subjects:
Chemistry.
Mass spectrometry.
Organometallic chemistry.
Chemistry, Physical and theoretical.
Catalysis.
elektronické knihy
electronic books
ISBN: 9789811045219
Physical Description: 1 online resource (XVII, 126 p. 95 illus., 77 illus. in color.)

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020 |a 9789811045219 
024 7 |a 10.1007/978-981-10-4521-9  |2 doi 
100 1 |a Cheng, Gui-Juan.  |e author. 
245 1 0 |a Mechanistic Studies on Transition Metal-Catalyzed C-H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods /  |c by Gui-Juan Cheng. 
264 1 |a Singapore :  |b Springer Singapore :  |b Imprint: Springer,  |c 2017. 
300 |a 1 online resource (XVII, 126 p. 95 illus., 77 illus. in color.) 
336 |a text  |b txt  |2 rdacontent 
337 |a počítač  |b c  |2 rdamedia 
338 |a online zdroj  |b cr  |2 rdacarrier 
490 1 |a Springer Theses, Recognizing Outstanding Ph.D. Research,  |x 2190-5053 
505 0 |a 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. 
506 |a Plný text je dostupný pouze z IP adres počítačů Univerzity Tomáše Bati ve Zlíně nebo vzdáleným přístupem pro zaměstnance a studenty 
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. 
650 0 |a Chemistry. 
650 0 |a Mass spectrometry. 
650 0 |a Organometallic chemistry. 
650 0 |a Chemistry, Physical and theoretical. 
650 0 |a Catalysis. 
655 7 |a elektronické knihy  |7 fd186907  |2 czenas 
655 9 |a electronic books  |2 eczenas 
710 2 |a SpringerLink (Online service) 
776 0 8 |i Printed edition:  |z 9789811045202 
830 0 |a Springer Theses, Recognizing Outstanding Ph.D. Research,  |x 2190-5053 
856 4 0 |u https://proxy.k.utb.cz/login?url=http://dx.doi.org/10.1007/978-981-10-4521-9  |y Plný text 
992 |c NTK-SpringerCHEMS 
999 |c 100527  |d 100527 
993 |x NEPOSILAT  |y EIZ 

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