國立虎尾科技大學 |

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

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Mechanistic studies on transition metal-catalyzed C-H activation reactions using combined mass spectrometry and theoretical methods/ by 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

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

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

1172802
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
LDR:03005nam a2200325 a 4500 001 905569
003 DE-He213
005 20170607062001.0
006 m d
007 cr nn 008maaau
008 190308s2017 si s 0 eng d
020 $a 9789811045219 $q (electronic bk.)
020 $a 9789811045202 $q (paper)
024 7 $a 10.1007/978-981-10-4521-9 $2 doi
035 $a 978-981-10-4521-9
040 $a GP $c GP
041 0 $a eng
050 4 $a QD505
072 7 $a PNRP $2 bicssc
072 7 $a SCI013050 $2 bisacsh
082 0 4 $a 547.215 $2 23
090 $a QD505 $b .C518 2017
100 1 $a Cheng, Gui-Juan. $3 1172801
245 1 0 $a Mechanistic studies on transition metal-catalyzed C-H activation reactions using combined mass spectrometry and theoretical methods $h [electronic resource] / $c by Gui-Juan Cheng.
260 $a Singapore : $c 2017. $b Springer Singapore : $b Imprint: Springer,
300 $a xvii, 126 p. : $b ill., digital ; $c 24 cm.
490 1 $a Springer theses, $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.
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 Activation (Chemistry) $3 1172802
650 0 $a Transition metal catalysts. $3 674495
650 1 4 $a Chemistry. $3 593913
650 2 4 $a Theoretical and Computational Chemistry. $3 670313
650 2 4 $a Organometallic Chemistry. $3 674440
650 2 4 $a Catalysis. $3 673438
650 2 4 $a Mass Spectrometry. $3 782160
710 2 $a SpringerLink (Online service) $3 593884
773 0 $t Springer eBooks
830 0 $a Springer theses. $3 831604
856 4 0 $u http://dx.doi.org/10.1007/978-981-10-4521-9
950 $a Chemistry and Materials Science (Springer-11644)